(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

• ChemBase ID: 289631
• Molecular Formular: C25H21N3O4
• Molecular Mass: 427.45194
• Monoisotopic Mass: 427.15320617
• SMILES: O=C(O)[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cc1c[nH]c2ncccc12
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccn2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21N3O4/c29-24(30)22(12-15-13-27-23-16(15)10-5-11-26-23)28-25(31)32-14-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,31)(H,29,30)/t22-/m0/s1
• InChIKey: SEWQKWXKJVYKOO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

Database IDs

• CAS Number: 737007-45-3
• PubChem SID: 180675162
• PubChem CID: 57345888

CALCULATED PROPERTIES

• Acid pKa: 3.6678412
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2850025
• LogD (pH = 7.4): 0.71612096
• Log P: 3.2055638
• Molar Refractivity: 118.0783 cm^3
• Polarizability: 47.238895 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%