2-{[(tert-butoxy)carbonyl]amino}-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

• ChemBase ID: 39229
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1cnc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccn2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-11(13(19)20)7-9-8-17-12-10(9)5-4-6-16-12/h4-6,8,11H,7H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)
• InChIKey: FDLAXTKUGQAPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• Synonyms: Boc-DL-7-azatryptophan

Database IDs

• CAS Number: 129423-33-2
• MDL Number: MFCD02682350
• PubChem SID: 161002536
• PubChem CID: 14775702

CALCULATED PROPERTIES

• Acid pKa: 3.7826269
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.29467037
• LogD (pH = 7.4): -1.3370379
• Log P: 1.151513
• Molar Refractivity: 78.8715 cm^3
• Polarizability: 31.156666 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false