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

• ChemBase ID: 212567
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)N[C@@H](C(=O)O)C
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C22H19N3O4/c1-12(22(27)28)23-21(26)18-11-16-15-8-3-4-9-17(15)24-20(16)19(25-18)13-6-5-7-14(10-13)29-2/h3-12,24H,1-2H3,(H,23,26)(H,27,28)/t12-/m1/s1
• InChIKey: OGISDZAPNRRFBO-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268477
• PubChem CID: 8015806

CALCULATED PROPERTIES

• Acid pKa: 3.8089607
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5616981
• LogD (pH = 7.4): -0.0028547081
• Log P: 3.255532
• Molar Refractivity: 106.7243 cm^3
• Polarizability: 44.51441 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds