methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)propanoate

• ChemBase ID: 202218
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C15H22N2O5/c1-10(14(18)22-4)17-15(19)16-8-7-11-5-6-12(20-2)13(9-11)21-3/h5-6,9-10H,7-8H2,1-4H3,(H2,16,17,19)/t10-/m0/s1
• InChIKey: ZCTRXKWAPRSFPY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258128
• PubChem CID: 1763527

CALCULATED PROPERTIES

• Acid pKa: 14.264241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97395164
• LogD (pH = 7.4): 0.97395164
• Log P: 0.97395164
• Molar Refractivity: 80.5776 cm^3
• Polarizability: 31.424793 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds