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

• ChemBase ID: 201221
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)N[C@H](C(=O)O)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C17H26N2O3/c1-12(2)11-15(16(20)21)19-17(22)18-13(3)9-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,20,21)(H2,18,19,22)/t13?,15-/m0/s1
• InChIKey: IEHHJSCMIJOMGJ-WUJWULDRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257131
• PubChem CID: 6351525

CALCULATED PROPERTIES

• Acid pKa: 4.1517367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8941889
• LogD (pH = 7.4): 0.19294581
• Log P: 3.2586539
• Molar Refractivity: 85.5755 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