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

• ChemBase ID: 214277
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(N[C@H](C(=O)O)C)Nc1cc(cc(c1)C)C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C12H16N2O3/c1-7-4-8(2)6-10(5-7)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
• InChIKey: ZPDDKMKFNJPPPS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270187
• PubChem CID: 5423204

CALCULATED PROPERTIES

• Acid pKa: 4.0324287
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.69630384
• LogD (pH = 7.4): -0.9654982
• Log P: 2.1746771
• Molar Refractivity: 65.1553 cm^3
• Polarizability: 24.100512 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds