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

• ChemBase ID: 200002
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)C)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)N[C@H](C(=O)O)C)CCc1ccccc1
• InChI: InChI=1S/C14H20N2O3/c1-10(8-9-12-6-4-3-5-7-12)15-14(19)16-11(2)13(17)18/h3-7,10-11H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,11-/m0/s1
• InChIKey: RFHMOVLRPJCDMH-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255912
• PubChem CID: 16399532

CALCULATED PROPERTIES

• Acid pKa: 3.9735553
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.46965593
• LogD (pH = 7.4): -1.1694978
• Log P: 2.0045438
• Molar Refractivity: 71.9019 cm^3
• Polarizability: 27.930267 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds