(2S)-2-({6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-4-methylpentanoic acid

• ChemBase ID: 220011
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCN(C(=O)N[C@H](C(=O)O)CC(C)C)C2
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-10(2)7-15(17(23)24)21-18(25)22-6-5-12-13-8-11(19)3-4-14(13)20-16(12)9-22/h3-4,8,10,15,20H,5-7,9H2,1-2H3,(H,21,25)(H,23,24)/t15-/m0/s1
• InChIKey: ASXJIXDRLXLWJP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275921
• PubChem CID: 17571872

CALCULATED PROPERTIES

• Acid pKa: 4.01977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5047107
• LogD (pH = 7.4): -0.15239955
• Log P: 2.9952214
• Molar Refractivity: 95.7758 cm^3
• Polarizability: 37.94675 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