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

• ChemBase ID: 220051
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)OC)C(C)C)C2
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H23N3O3/c1-11(2)16(17(22)24-3)20-18(23)21-9-8-13-12-6-4-5-7-14(12)19-15(13)10-21/h4-7,11,16,19H,8-10H2,1-3H3,(H,20,23)/t16-/m0/s1
• InChIKey: IZPSWXFKPVTAFA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275961
• PubChem CID: 17571909

CALCULATED PROPERTIES

• Acid pKa: 14.767837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.170456
• LogD (pH = 7.4): 2.170456
• Log P: 2.170456
• Molar Refractivity: 91.0621 cm^3
• Polarizability: 36.318012 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds