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

• ChemBase ID: 213455
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H17N3O3/c1-12(21(26)27)22-20(25)17-11-15-14-9-5-6-10-16(14)23-19(15)18(24-17)13-7-3-2-4-8-13/h2-12,23H,1H3,(H,22,25)(H,26,27)/t12-/m0/s1
• InChIKey: GKMBYFKDZMNKMW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269365
• PubChem CID: 7096272

CALCULATED PROPERTIES

• Acid pKa: 3.8990712
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8063195
• LogD (pH = 7.4): 0.1989752
• Log P: 3.4132032
• Molar Refractivity: 100.2611 cm^3
• Polarizability: 42.026016 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds