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

• ChemBase ID: 220366
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)O)C(C)C)C2
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C17H21N3O3/c1-10(2)15(16(21)22)19-17(23)20-8-7-12-11-5-3-4-6-13(11)18-14(12)9-20/h3-6,10,15,18H,7-9H2,1-2H3,(H,19,23)(H,21,22)/t15-/m0/s1
• InChIKey: FRTSVJZWGTVNAW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276276
• PubChem CID: 17572183

CALCULATED PROPERTIES

• Acid pKa: 4.019089
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.53339744
• LogD (pH = 7.4): -1.1234574
• Log P: 2.024562
• Molar Refractivity: 86.293 cm^3
• Polarizability: 34.223522 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