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

• ChemBase ID: 212917
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c12c(nc(C(=O)N[C@@H](C(=O)O)C)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C23H21N3O4/c1-3-30-19-11-7-5-9-15(19)20-21-16(14-8-4-6-10-17(14)25-21)12-18(26-20)22(27)24-13(2)23(28)29/h4-13,25H,3H2,1-2H3,(H,24,27)(H,28,29)/t13-/m1/s1
• InChIKey: MZNKMTMMGNKMDZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268827
• PubChem CID: 8015813

CALCULATED PROPERTIES

• Acid pKa: 3.6783972
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7925743
• LogD (pH = 7.4): 0.29825
• Log P: 3.61234
• Molar Refractivity: 111.4729 cm^3
• Polarizability: 46.36389 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds