(2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-methylbutanoic acid

• ChemBase ID: 201311
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-9-8-11-4-6-12(21-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
• InChIKey: ZWVDGVZGVCLMGO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164257221
• PubChem CID: 1759559

CALCULATED PROPERTIES

• Acid pKa: 3.9471996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31298697
• LogD (pH = 7.4): -1.315344
• Log P: 1.8732241
• Molar Refractivity: 78.3409 cm^3
• Polarizability: 30.467512 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds