ethyl (2R,3S)-3-hydroxy-2-{3-[(4-methoxyphenyl)carbamoyl]propanamido}-3-phenylpropanoate

• ChemBase ID: 182720
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: [C@@H](C(=O)OCC)(NC(=O)CCC(=O)Nc1ccc(cc1)OC)[C@H](c1ccccc1)O
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)O)NC(=O)CCC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O6/c1-3-30-22(28)20(21(27)15-7-5-4-6-8-15)24-19(26)14-13-18(25)23-16-9-11-17(29-2)12-10-16/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21+/m1/s1
• InChIKey: OESYMCJDWRYTRL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-3-hydroxy-2-{3-[(4-methoxyphenyl)carbamoyl]propanamido}-3-phenylpropanoate
• IUPAC Traditional name: ethyl (2R,3S)-3-hydroxy-2-{3-[(4-methoxyphenyl)carbamoyl]propanamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164238630
• PubChem CID: 7075706

CALCULATED PROPERTIES

• Acid pKa: 11.750849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5816606
• LogD (pH = 7.4): 1.5816437
• Log P: 1.5816609
• Molar Refractivity: 110.9191 cm^3
• Polarizability: 42.836624 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds