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

• ChemBase ID: 35381
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)
• InChIKey: IZKGGDFLLNVXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: 5-Amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]-amino}-5-oxopentanoic acid

Database IDs

• CAS Number: 71989-20-3
• MDL Number: MFCD01101523
• PubChem SID: 160998688
• PubChem CID: 100114

CALCULATED PROPERTIES

• Acid pKa: 3.6955273
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08208804
• LogD (pH = 7.4): -1.4220494
• Log P: 1.8852237
• Molar Refractivity: 97.1897 cm^3
• Polarizability: 38.89498 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false