(2S)-4-methyl-2-{[(3-phenylpropyl)carbamoyl]amino}pentanoic acid

• ChemBase ID: 201111
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NCCCc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C16H24N2O3/c1-12(2)11-14(15(19)20)18-16(21)17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
• InChIKey: NJAKAQVHJGATRJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[(3-phenylpropyl)carbamoyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-{[(3-phenylpropyl)carbamoyl]amino}pentanoic acid

Database IDs

• PubChem SID: 164257021
• PubChem CID: 1759071

CALCULATED PROPERTIES

• Polarizability: 31.604668 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.0979824
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4264098
• LogD (pH = 7.4): -0.2581277
• Log P: 2.842079
• Molar Refractivity: 81.1567 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds