(2S)-2-{[(3-ethylphenyl)carbamoyl]amino}-3-methylbutanoic acid

• ChemBase ID: 214223
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C14H20N2O3/c1-4-10-6-5-7-11(8-10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: XOTDUACDCSSIQD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270133
• PubChem CID: 941427

CALCULATED PROPERTIES

• Acid pKa: 3.9187067
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4056497
• LogD (pH = 7.4): -0.21050704
• Log P: 2.9933195
• Molar Refractivity: 73.7107 cm^3
• Polarizability: 27.842573 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