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

• ChemBase ID: 219951
• 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)O)C(CC)C)C2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-11(2)16(17(22)23)20-18(24)21-9-8-13-12-6-4-5-7-14(12)19-15(13)10-21/h4-7,11,16,19H,3,8-10H2,1-2H3,(H,20,24)(H,22,23)/t11?,16-/m0/s1
• InChIKey: RACJZOSPZFRWNM-NBFOKTCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275861
• PubChem CID: 17571819

CALCULATED PROPERTIES

• Acid pKa: 4.06889
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0256655
• LogD (pH = 7.4): -0.6491038
• Log P: 2.4691305
• Molar Refractivity: 90.894 cm^3
• Polarizability: 36.06407 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds