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

• ChemBase ID: 38719
• Molecular Formular: C36H34N2O6
• Molecular Mass: 590.66496
• Monoisotopic Mass: 590.24168682
• SMILES: C(C(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCCC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C36H34N2O6/c1-36(33(39)40,38-35(42)44-22-32-29-17-8-4-13-25(29)26-14-5-9-18-30(26)32)19-10-20-37-34(41)43-21-31-27-15-6-2-11-23(27)24-12-3-7-16-28(24)31/h2-9,11-18,31-32H,10,19-22H2,1H3,(H,37,41)(H,38,42)(H,39,40)
• InChIKey: IJXXFRBTKXBKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})-2-methylpentanoic acid
• IUPAC Traditional name: 2,5-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})-2-methylpentanoic acid
• Synonyms: Di-Fmoc-alpha-methyl-DL-ornithine

Database IDs

• MDL Number: MFCD04974550
• PubChem SID: 161002026
• PubChem CID: 46737308

CALCULATED PROPERTIES

• Acid pKa: 3.6510906
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.6795945
• LogD (pH = 7.4): 3.201121
• Log P: 6.525642
• Molar Refractivity: 166.0814 cm^3
• Polarizability: 66.76755 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