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

• ChemBase ID: 199623
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)NCCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C16H24N2O4/c1-11(2)14(15(19)22-4)18-16(20)17-10-9-12-5-7-13(21-3)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H2,17,18,20)/t14-/m0/s1
• InChIKey: AMYNTSUMMOHICR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255533
• PubChem CID: 1804125

CALCULATED PROPERTIES

• Acid pKa: 14.531564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.019118
• LogD (pH = 7.4): 2.019118
• Log P: 2.019118
• Molar Refractivity: 83.11 cm^3
• Polarizability: 32.54902 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds