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

• ChemBase ID: 199841
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H26N2O5/c1-11(2)15(16(20)24-5)19-17(21)18-9-8-12-6-7-13(22-3)14(10-12)23-4/h6-7,10-11,15H,8-9H2,1-5H3,(H2,18,19,21)/t15-/m0/s1
• InChIKey: UGFPQMXJACIPOL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255751
• PubChem CID: 1756402

CALCULATED PROPERTIES

• Acid pKa: 14.375771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8614469
• LogD (pH = 7.4): 1.8614469
• Log P: 1.8614469
• Molar Refractivity: 89.5732 cm^3
• Polarizability: 35.08879 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds