methyl (2S)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)-3-methylbutanoate

• ChemBase ID: 206552
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)NCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19)/t13-/m0/s1
• InChIKey: SLXRWVYKRFVXFI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)-3-methylbutanoate

Database IDs

• PubChem SID: 164262462
• PubChem CID: 1775929

CALCULATED PROPERTIES

• Acid pKa: 14.525375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.730457
• LogD (pH = 7.4): 1.730457
• Log P: 1.730457
• Molar Refractivity: 78.355 cm^3
• Polarizability: 30.711946 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds