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

• ChemBase ID: 220376
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)OC)C(CC)C)C2
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-4-12(2)17(18(23)25-3)21-19(24)22-10-9-14-13-7-5-6-8-15(13)20-16(14)11-22/h5-8,12,17,20H,4,9-11H2,1-3H3,(H,21,24)/t12?,17-/m0/s1
• InChIKey: BPQOOMXUVZOROA-TYJDENFWSA-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)pentanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}pentanoate

Database IDs

• PubChem SID: 164276286
• PubChem CID: 17572192

CALCULATED PROPERTIES

• Acid pKa: 14.796264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6150246
• LogD (pH = 7.4): 2.6150246
• Log P: 2.6150246
• Molar Refractivity: 95.6631 cm^3
• Polarizability: 38.159786 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds