(2R)-2-acetamido-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

• ChemBase ID: 289632
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: O=C(O)[C@H](NC(=O)C)Cc1c[nH]c2ncccc12
• Canonical SMILES: CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C12H13N3O3/c1-7(16)15-10(12(17)18)5-8-6-14-11-9(8)3-2-4-13-11/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m1/s1
• InChIKey: VUFBELWPQXOLKI-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• Synonyms: (R)-2-Acetamido-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

Database IDs

• CAS Number: 211180-00-6
• PubChem SID: 180675163
• PubChem CID: 11043063

CALCULATED PROPERTIES

• Acid pKa: 3.7487934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4225382
• LogD (pH = 7.4): -3.0361114
• Log P: -0.544564
• Molar Refractivity: 63.4423 cm^3
• Polarizability: 24.933514 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%