(2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-3-methylpentanoic acid

• ChemBase ID: 214523
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1ccc(cc1OC)OC)C
• InChI: InChI=1S/C15H22N2O5/c1-5-9(2)13(14(18)19)17-15(20)16-11-7-6-10(21-3)8-12(11)22-4/h6-9,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t9?,13-/m0/s1
• InChIKey: PAUYLFWERLEVTJ-NCWAPJAISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270433
• PubChem CID: 16405382

CALCULATED PROPERTIES

• Acid pKa: 3.5022001
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.17499615
• LogD (pH = 7.4): -1.2101766
• Log P: 2.1645555
• Molar Refractivity: 81.5959 cm^3
• Polarizability: 31.170364 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds