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

• ChemBase ID: 214709
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C13H18N2O4/c1-8(2)11(12(16)17)15-13(18)14-9-5-4-6-10(7-9)19-3/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
• InChIKey: OAYUJQKHENFLLU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270619
• PubChem CID: 942111

CALCULATED PROPERTIES

• Acid pKa: 3.547376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.06842601
• LogD (pH = 7.4): -1.4830308
• Log P: 1.8776582
• Molar Refractivity: 70.5317 cm^3
• Polarizability: 26.793158 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds