(2S)-6-(diethoxyphosphoryl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 38512
• Molecular Formular: C25H32NO7P
• Molecular Mass: 489.497841
• Monoisotopic Mass: 489.191639
• SMILES: CCOP(=O)(CCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H32NO7P/c1-3-32-34(30,33-4-2)16-10-9-15-23(24(27)28)26-25(29)31-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,3-4,9-10,15-17H2,1-2H3,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: ZIJGXRSOXBXZOL-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-(diethoxyphosphoryl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-(diethoxyphosphoryl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Fmoc-L-2-amino-6-(O,O'-diethyl-phosphono)hexanoic acid

Database IDs

• MDL Number: MFCD09750535
• PubChem SID: 161001819
• PubChem CID: 46737270

CALCULATED PROPERTIES

• Acid pKa: 3.7341537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4298697
• LogD (pH = 7.4): 0.8707974
• Log P: 4.196651
• Molar Refractivity: 127.7341 cm^3
• Polarizability: 51.569805 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false