(2R)-2,4-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})butanoic acid

• ChemBase ID: 38594
• Molecular Formular: C34H30N2O6
• Molecular Mass: 562.6118
• Monoisotopic Mass: 562.21038669
• SMILES: [C@@H](CCNC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H30N2O6/c37-32(38)31(36-34(40)42-20-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30)17-18-35-33(39)41-19-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29/h1-16,29-31H,17-20H2,(H,35,39)(H,36,40)(H,37,38)/t31-/m1/s1
• InChIKey: ALZDIZDLDRWFAC-WJOKGBTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,4-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})butanoic acid
• IUPAC Traditional name: (2R)-2,4-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})butanoic acid
• Synonyms: Di-Fmoc-D-alpha,gamma-diaminobutyric acid

Database IDs

• MDL Number: MFCD02094099
• PubChem SID: 161001901
• PubChem CID: 46737278

CALCULATED PROPERTIES

• Acid pKa: 3.5906398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6711278
• LogD (pH = 7.4): 2.2292304
• Log P: 5.5755134
• Molar Refractivity: 156.7235 cm^3
• Polarizability: 63.078865 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false