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

• ChemBase ID: 220229
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)N1CCc2c(C1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20(26)18(12-14-6-2-1-3-7-14)23-21(27)24-11-10-16-15-8-4-5-9-17(15)22-19(16)13-24/h1-9,18,22H,10-13H2,(H,23,27)(H,25,26)/t18-/m0/s1
• InChIKey: XMPSHBGQQYRLFX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276139
• PubChem CID: 17572054

CALCULATED PROPERTIES

• Acid pKa: 3.9847388
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2692534
• LogD (pH = 7.4): -0.37436518
• Log P: 2.793393
• Molar Refractivity: 101.9164 cm^3
• Polarizability: 40.13416 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