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

• ChemBase ID: 214562
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-8-9(2)6-7-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1
• InChIKey: PNPPPSHUAUNRTH-HQVZTVAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270472
• PubChem CID: 16405391

CALCULATED PROPERTIES

• Acid pKa: 4.19041
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.178975
• LogD (pH = 7.4): 0.46678188
• Log P: 3.506741
• Molar Refractivity: 78.7519 cm^3
• Polarizability: 29.604267 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds