benzyl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate

• ChemBase ID: 289695
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: C[C@@H](O)[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)[C@H](O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-17(28)24(25(29)31-15-18-9-3-2-4-10-18)27-26(30)32-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,17,23-24,28H,15-16H2,1H3,(H,27,30)/t17-,24+/m1/s1
• InChIKey: WQYIETDVEJEHCP-OSPHWJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate
• IUPAC Traditional name: benzyl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate
• Synonyms: (2S,3R)-Benzyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxybutanoate

Database IDs

• CAS Number: 73724-48-8
• MDL Number: MFCD00077073
• PubChem SID: 180675226
• PubChem CID: 10950076

CALCULATED PROPERTIES

• Acid pKa: 13.284271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2853494
• LogD (pH = 7.4): 4.285349
• Log P: 4.2853494
• Molar Refractivity: 119.9213 cm^3
• Polarizability: 48.14742 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%