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

• ChemBase ID: 190795
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCc1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H25N3O5/c1-28-19-9-8-14(10-20(19)29-2)12-24-22(27)25-18(21(26)30-3)11-15-13-23-17-7-5-4-6-16(15)17/h4-10,13,18,23H,11-12H2,1-3H3,(H2,24,25,27)/t18-/m0/s1
• InChIKey: JNABOFLGMOKHRB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246705
• PubChem CID: 1755579

CALCULATED PROPERTIES

• Acid pKa: 14.441118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.440379
• LogD (pH = 7.4): 2.440379
• Log P: 2.440379
• Molar Refractivity: 111.5281 cm^3
• Polarizability: 44.31486 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds