(2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

• ChemBase ID: 200190
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NCCc1ccc(cc1)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NCCc1ccc(cc1)OC)C
• InChI: InChI=1S/C16H24N2O4/c1-4-11(2)14(15(19)20)18-16(21)17-10-9-12-5-7-13(22-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)/t11?,14-/m0/s1
• InChIKey: DICDFUDSMXXIJT-IAXJKZSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164256100
• PubChem CID: 16399581

CALCULATED PROPERTIES

• Acid pKa: 4.0087233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8166833
• LogD (pH = 7.4): -0.8362529
• Log P: 2.3177927
• Molar Refractivity: 82.9419 cm^3
• Polarizability: 32.30152 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds