(2S)-2-{[(2,5-dimethylphenyl)carbamoyl]amino}-3-methylbutanoic acid

• ChemBase ID: 213741
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: OYTAJXPYIJSESD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2,5-dimethylphenyl)carbamoyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(2,5-dimethylphenyl)carbamoyl]amino}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164269651
• PubChem CID: 946641

CALCULATED PROPERTIES

• Acid pKa: 4.1419096
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6883633
• LogD (pH = 7.4): -0.009955865
• Log P: 3.0621722
• Molar Refractivity: 74.1509 cm^3
• Polarizability: 27.768328 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds