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

• ChemBase ID: 198491
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NC(CCc1ccccc1)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NC(CCc1ccccc1)C)C
• InChI: InChI=1S/C17H26N2O3/c1-4-12(2)15(16(20)21)19-17(22)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,20,21)(H2,18,19,22)/t12?,13?,15-/m0/s1
• InChIKey: LLAGBWVHCRZXMQ-PIMMBPRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254401
• PubChem CID: 16399186

CALCULATED PROPERTIES

• Acid pKa: 4.14806
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9686458
• LogD (pH = 7.4): 0.26849058
• Log P: 3.3366077
• Molar Refractivity: 85.4985 cm^3
• Polarizability: 33.443287 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