(2S)-3-methyl-2-{[(2-methylphenyl)carbamoyl]amino}pentanoic acid

• ChemBase ID: 213808
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1c(C)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C14H20N2O3/c1-4-9(2)12(13(17)18)16-14(19)15-11-8-6-5-7-10(11)3/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t9?,12-/m0/s1
• InChIKey: XUHDSEYJERLWFL-ACGXKRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(2-methylphenyl)carbamoyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[(2-methylphenyl)carbamoyl]amino}pentanoic acid

Database IDs

• PubChem SID: 164269718
• PubChem CID: 16405207

CALCULATED PROPERTIES

• Acid pKa: 4.117554
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5963187
• LogD (pH = 7.4): -0.09450289
• Log P: 2.9933195
• Molar Refractivity: 73.7107 cm^3
• Polarizability: 27.843897 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