(2S)-3-phenyl-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}propanoic acid

• ChemBase ID: 201601
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-15(12-13-16-8-4-2-5-9-16)21-20(25)22-18(19(23)24)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,24)(H2,21,22,25)/t15?,18-/m0/s1
• InChIKey: WGYJIJUHGBHHIH-PKHIMPSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}propanoic acid

Database IDs

• PubChem SID: 164257511
• PubChem CID: 16399888

CALCULATED PROPERTIES

• Acid pKa: 4.0400467
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.189796
• LogD (pH = 7.4): 0.5252183
• Log P: 3.6608703
• Molar Refractivity: 96.5209 cm^3
• Polarizability: 37.507317 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds