3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanoic acid

• ChemBase ID: 220524
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)O)C2
• Canonical SMILES: OC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C15H17N3O3/c19-14(20)5-7-16-15(21)18-8-6-11-10-3-1-2-4-12(10)17-13(11)9-18/h1-4,17H,5-9H2,(H,16,21)(H,19,20)
• InChIKey: JUDDPESEKASZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanoic acid
• IUPAC Traditional name: 3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanoic acid

Database IDs

• PubChem SID: 164276434
• PubChem CID: 17572324

CALCULATED PROPERTIES

• Acid pKa: 4.4657197
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.26596475
• LogD (pH = 7.4): -2.031177
• Log P: 0.80531514
• Molar Refractivity: 77.5029 cm^3
• Polarizability: 30.544472 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds