(2S)-2,5-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})pentanoic acid

• ChemBase ID: 38720
• Molecular Formular: C35H32N2O6
• Molecular Mass: 576.63838
• Monoisotopic Mass: 576.22603675
• SMILES: C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H32N2O6/c38-33(39)32(37-35(41)43-21-31-28-16-7-3-12-24(28)25-13-4-8-17-29(25)31)18-9-19-36-34(40)42-20-30-26-14-5-1-10-22(26)23-11-2-6-15-27(23)30/h1-8,10-17,30-32H,9,18-21H2,(H,36,40)(H,37,41)(H,38,39)/t32-/m0/s1
• InChIKey: HFKOCIWEYMAENQ-YTTGMZPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})pentanoic acid
• IUPAC Traditional name: (2S)-2,5-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})pentanoic acid
• Synonyms: Di-Fmoc-L-ornithine

Database IDs

• CAS Number: 201046-59-5
• MDL Number: MFCD00153362
• PubChem SID: 161002027
• PubChem CID: 13783707

CALCULATED PROPERTIES

• Acid pKa: 3.6485293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.2443557
• LogD (pH = 7.4): 2.7673936
• Log P: 6.092876
• Molar Refractivity: 161.3681 cm^3
• Polarizability: 64.923134 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false