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

• ChemBase ID: 212555
• Molecular Formular: C24H23N3O4S
• Molecular Mass: 449.52212
• Monoisotopic Mass: 449.14092723
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1nc(c2cccc(c2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H23N3O4S/c1-31-15-7-5-6-14(12-15)21-22-17(16-8-3-4-9-18(16)25-22)13-20(26-21)23(28)27-19(24(29)30)10-11-32-2/h3-9,12-13,19,25H,10-11H2,1-2H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: DDRMAJYOGFCEKO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268465
• PubChem CID: 16404528

CALCULATED PROPERTIES

• Acid pKa: 3.8599327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2623785
• LogD (pH = 7.4): 0.67300266
• Log P: 3.9069602
• Molar Refractivity: 123.813 cm^3
• Polarizability: 51.257206 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds