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

• ChemBase ID: 182195
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: [C@@H](C(=O)OCC)(NC(=O)CCC(=O)Nc1ccc(cc1)C)[C@H](c1ccccc1)O
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)O)NC(=O)CCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O5/c1-3-29-22(28)20(21(27)16-7-5-4-6-8-16)24-19(26)14-13-18(25)23-17-11-9-15(2)10-12-17/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21+/m1/s1
• InChIKey: ZAOLMFCZTLYKFH-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238105
• PubChem CID: 7035363

CALCULATED PROPERTIES

• Acid pKa: 11.914489
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2527535
• LogD (pH = 7.4): 2.2527418
• Log P: 2.2527535
• Molar Refractivity: 109.4971 cm^3
• Polarizability: 42.06258 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds