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

• ChemBase ID: 211931
• Molecular Formular: C23H21N3O3S
• Molecular Mass: 419.49614
• Monoisotopic Mass: 419.13036255
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H21N3O3S/c1-30-12-11-18(23(28)29)26-22(27)19-13-16-15-9-5-6-10-17(15)24-21(16)20(25-19)14-7-3-2-4-8-14/h2-10,13,18,24H,11-12H2,1H3,(H,26,27)(H,28,29)/t18-/m0/s1
• InChIKey: AARDGDZREYXMCQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267841
• PubChem CID: 7094600

CALCULATED PROPERTIES

• Acid pKa: 3.938007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4952946
• LogD (pH = 7.4): 0.8709487
• Log P: 4.0646315
• Molar Refractivity: 117.3498 cm^3
• Polarizability: 48.76546 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds