(2S)-2-{9H-pyrido[3,4-b]indol-3-ylformamido}propanoic acid

• ChemBase ID: 216297
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)N[C@H](C(=O)O)C)nc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ncc2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C15H13N3O3/c1-8(15(20)21)17-14(19)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-8,18H,1H3,(H,17,19)(H,20,21)/t8-/m0/s1
• InChIKey: DQUWNDZDGZGFEB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272207
• PubChem CID: 8015998

CALCULATED PROPERTIES

• Acid pKa: 3.7034729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4172959
• LogD (pH = 7.4): -1.9247594
• Log P: 1.3801275
• Molar Refractivity: 75.4969 cm^3
• Polarizability: 31.016298 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds