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

• ChemBase ID: 201055
• Molecular Formular: C18H28N2O5
• Molecular Mass: 352.42532
• Monoisotopic Mass: 352.19982201
• SMILES: C(=O)(N[C@H](C(=O)OC)CC(C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1ccc(c(c1)OC)OC)CC(C)C
• InChI: InChI=1S/C18H28N2O5/c1-12(2)10-14(17(21)25-5)20-18(22)19-9-8-13-6-7-15(23-3)16(11-13)24-4/h6-7,11-12,14H,8-10H2,1-5H3,(H2,19,20,22)/t14-/m0/s1
• InChIKey: GJGDRIZDVSXCAV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256965
• PubChem CID: 1758917

CALCULATED PROPERTIES

• Acid pKa: 14.439932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.228062
• LogD (pH = 7.4): 2.2280617
• Log P: 2.228062
• Molar Refractivity: 94.2512 cm^3
• Polarizability: 36.922688 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds