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

• ChemBase ID: 214037
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C15H22N2O5/c1-9(2)7-12(14(18)19)17-15(20)16-11-6-5-10(21-3)8-13(11)22-4/h5-6,8-9,12H,7H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
• InChIKey: NZMKKKWZVUJWDB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269947
• PubChem CID: 945339

CALCULATED PROPERTIES

• Acid pKa: 3.5058796
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.100580506
• LogD (pH = 7.4): -1.2870243
• Log P: 2.086602
• Molar Refractivity: 81.6729 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