2-oxo-2-phenylethyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 169045
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(C(=O)COC(=O)[C@@H](NC(=O)OCC2c3c(c4c2cccc4)cccc3)CO)ccccc1
• Canonical SMILES: OC[C@@H](C(=O)OCC(=O)c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO6/c28-14-23(25(30)32-16-24(29)17-8-2-1-3-9-17)27-26(31)33-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23,28H,14-16H2,(H,27,31)/t23-/m0/s1
• InChIKey: PYOVUIPZMRWLQC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypropanoate
• Synonyms: N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-serine 2-Oxo-2-phenylethyl Ester; N-(9-Fluorenylmethoxycarbonyl)-L-serine Phenacyl Ester

Database IDs

• CAS Number: 125760-26-1
• PubChem SID: 162263177
• PubChem CID: 10884769

CALCULATED PROPERTIES

• Acid pKa: 12.987959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3765235
• LogD (pH = 7.4): 3.3765225
• Log P: 3.3765235
• Molar Refractivity: 120.7916 cm^3
• Polarizability: 48.19728 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true