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

• ChemBase ID: 220759
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)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]c1c2cc(cc1)OC
• InChI: InChI=1S/C19H25N3O4/c1-11(2)17(18(23)26-4)21-19(24)22-8-7-13-14-9-12(25-3)5-6-15(14)20-16(13)10-22/h5-6,9,11,17,20H,7-8,10H2,1-4H3,(H,21,24)/t17-/m0/s1
• InChIKey: DTVHUSKROZMSJD-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)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-3-methylbutanoate

Database IDs

• PubChem SID: 164276669
• PubChem CID: 42506804

CALCULATED PROPERTIES

• Acid pKa: 14.538965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0127847
• LogD (pH = 7.4): 2.0127847
• Log P: 2.0127847
• Molar Refractivity: 97.5253 cm^3
• Polarizability: 38.839527 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds