(2R)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 212918
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)c2)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-13-20-16(15-9-5-6-10-17(15)24-20)12-18(23-13)21(26)25-19(22(27)28)11-14-7-3-2-4-8-14/h2-10,12,19,24H,11H2,1H3,(H,25,26)(H,27,28)/t19-/m1/s1
• InChIKey: QHKJDSMEMMQMCD-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268828
• PubChem CID: 8015815

CALCULATED PROPERTIES

• Acid pKa: 3.889508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5463609
• LogD (pH = 7.4): -0.054070957
• Log P: 3.167824
• Molar Refractivity: 104.7074 cm^3
• Polarizability: 42.39443 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds