(2S)-2-{[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}propanoic acid

• ChemBase ID: 212326
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C24H23N3O6/c1-12(24(29)30)25-23(28)17-11-15-14-7-5-6-8-16(14)26-21(15)20(27-17)13-9-18(31-2)22(33-4)19(10-13)32-3/h5-12,26H,1-4H3,(H,25,28)(H,29,30)/t12-/m0/s1
• InChIKey: YNFFSUPULUSMKT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164268236
• PubChem CID: 16404393

CALCULATED PROPERTIES

• Acid pKa: 3.6568754
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0992956
• LogD (pH = 7.4): -0.38231823
• Log P: 2.9401894
• Molar Refractivity: 119.6507 cm^3
• Polarizability: 49.523422 Å^3
• Polar Surface Area: 122.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds