![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Ata Fa'aalia](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Meatotino Faaletino Autu | Taua | Tulaga |
| Molecular Weight | 365.46 | - |
| Fa'apuna (Va'ai) | 504.1±50.0 °C | Lomitusi: 760 Torr |
| To'atele (Va'ai) | 1.091±0.06 g/cm3 | Maalili: 20 °C; Lomitusi: 760 Torr |
| pKa (vala'aina) | 11.82±0.46 | Le Tele o le Asi Sua: 25 °C |
ATA'ITA'I Canonical O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomeric SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H](CC)C
InChI
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21- 19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
InChI Ki
AZTSBAWJROLRIQ-LESCRADOSA-N
| Meatotino avanoa |
| Fa'aolaola |
| Kemisi |
| Malosi |
| Lipinski |
| Fauga Faatatau |
| Mafanafana |
Fa'aolaola
| Meatotino | Taua | Tulaga | Punavai |
| Bioconcentration Factor | 616 | pH 1; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 2; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 3; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 4; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 5; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 6; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 7; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 8; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 616 | pH 9; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 604 | pH 10; Maalili: 25 °C | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Kemisi
| Meatotino | Taua | Tulaga | Punavai |
| Koc | 3450 | pH 1; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Maalili: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Maalili: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Maalili: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 1; Maalili: 25 °C | (1) ACD |
| Meatotino | Taua | Tulaga | Punavai |
| ogalaauD | 3.97 | pH 2; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 3; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 4; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 5; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 6; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 7; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 8; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.97 | pH 9; Maalili: 25 °C | (1) ACD |
| ogalaauD | 3.96 | pH 10; Maalili: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Maalili: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.062 g/L | Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 1; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 2; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 3; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 4; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 5; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 6; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 7; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 8; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 9; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 10; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | Suavai e le fa'asaoina pH 6.99; Maalili: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.7 x 10-4 mol/L | Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 1; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 2; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 3; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 4; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 5; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 6; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 7; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 8; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 9; Maalili: 25 °C | (1) ACD |
| Meatotino | Taua | Tulaga | Punavai |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 10; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | Suavai e le fa'asaoina pH 6.99; Maalili: 25 °C | (1) ACD |
| Molecular Weight | 365.46 | ||
| pKa | 11.82±0.46 | Le Tele o le Asi Sua: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Vave Autu: 25 °C | (1) ACD |
| Omiga ausa | 5.56 x 10-11 Torr | Maalili: 25 °C | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Malosi
| Meatotino | Taua | Tulaga | Punavai |
| Malosi | 1.091±0.06 g/cm3 | Maalili: 20 °C; Lomitusi: 760 Torr | (1) ACD |
| Molar Volume | 334.7±3.0 cm3/mol | Maalili: 20 °C; Lomitusi: 760 Torr | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Meatotino | Taua | Tulaga | Punavai |
| Noanoaga e mafai ona fesuia'i saoloto | 12 | (1) ACD | |
| H Tagata talia | 6 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Fa'ameaalofa/Tagata Talia | 8 | (1) ACD | |
| logP | 3.974±0.543 | Maalili: 25 °C | (1) ACD |
| Molecular Weight | 365.46 |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Fauga Faatatau
| Meatotino | Taua | Tulaga | Punavai |
| Polar Surface Area | 84.9 A2 | (1) ACD | |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Mafanafana
| Meatotino | Taua | Tulaga | Punavai |
| Fa'apuna | 504.1±50.0 °C | Lomitusi: 760 Torr | (1) ACD |
| Entalpy o le Ausa | 81.44±3.0 kJ/mol | Lomitusi: 760 Torr | (1) ACD |
| Mata'imu | 258.6±30.1 °C | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Spectra avanoa
1H NMR
13C NMR
| Code | Fa'amatalaga o Tulaga Lamatia | Punavai |
| H301 | Oona pe a foloina | European Chemical Agency (ECHA) Fa'avasegaina & Fa'ailoga Fa'ailoga - Fa'ailoaina le fa'avasegaina ma le fa'ailoga - fa'amatalaga sili ona taatele, European Chemical Agency (ECHA) Fa'avasegaina & Fa'ailoga Fa'ailoga - Fa'ailoa le fa'avasegaina ma le fa'ailoga - fa'amatalaga sili ona ogaoga. |
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