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

• ChemBase ID: 220423
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)OC)C)C2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C16H19N3O3/c1-10(15(20)22-2)17-16(21)19-8-7-12-11-5-3-4-6-13(11)18-14(12)9-19/h3-6,10,18H,7-9H2,1-2H3,(H,17,21)/t10-/m0/s1
• InChIKey: FZVSFNSLFADQRM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276333
• PubChem CID: 17572234

CALCULATED PROPERTIES

• Acid pKa: 14.716036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2829607
• LogD (pH = 7.4): 1.2829607
• Log P: 1.2829607
• Molar Refractivity: 82.0665 cm^3
• Polarizability: 32.636047 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds