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

• ChemBase ID: 219846
• 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)CC(C)C)C2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)[nH]c1c2cc(cc1)OC)CC(C)C
• InChI: InChI=1S/C20H27N3O4/c1-12(2)9-17(19(24)27-4)22-20(25)23-8-7-14-15-10-13(26-3)5-6-16(15)21-18(14)11-23/h5-6,10,12,17,21H,7-9,11H2,1-4H3,(H,22,25)/t17-/m0/s1
• InChIKey: YKGWUYNACXKYFS-KRWDZBQOSA-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)-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-4-methylpentanoate

Database IDs

• PubChem SID: 164275756
• PubChem CID: 17571728

CALCULATED PROPERTIES

• Acid pKa: 14.591773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3793995
• LogD (pH = 7.4): 2.3793995
• Log P: 2.3793995
• Molar Refractivity: 102.2033 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