methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 191274
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCCc1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H27N3O5/c1-29-20-9-8-15(12-21(20)30-2)10-11-24-23(28)26-19(22(27)31-3)13-16-14-25-18-7-5-4-6-17(16)18/h4-9,12,14,19,25H,10-11,13H2,1-3H3,(H2,24,26,28)/t19-/m0/s1
• InChIKey: ZTMAKMBMCSMKIG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164247184
• PubChem CID: 1769605

CALCULATED PROPERTIES

• Acid pKa: 14.464393
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.72904
• LogD (pH = 7.4): 2.72904
• Log P: 2.7290401
• Molar Refractivity: 116.2831 cm^3
• Polarizability: 46.15713 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds