methyl (2S)-2-({6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-3-methylpentanoate

• ChemBase ID: 220978
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)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]c1c2cc(cc1)OC)C
• InChI: InChI=1S/C20H27N3O4/c1-5-12(2)18(19(24)27-4)22-20(25)23-9-8-14-15-10-13(26-3)6-7-16(15)21-17(14)11-23/h6-7,10,12,18,21H,5,8-9,11H2,1-4H3,(H,22,25)/t12?,18-/m0/s1
• InChIKey: XTJBDRVUUVMEAB-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-3-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-3-methylpentanoate

Database IDs

• PubChem SID: 164276888
• PubChem CID: 42648709

CALCULATED PROPERTIES

• Acid pKa: 14.582615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4573534
• LogD (pH = 7.4): 2.4573534
• Log P: 2.4573534
• Molar Refractivity: 102.1263 cm^3
• Polarizability: 40.679314 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds