(2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38606
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: [C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CCNC(=C1C(=O)CC(CC1=O)(C)C)C)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H32N2O6/c1-17(26-24(32)14-29(2,3)15-25(26)33)30-13-12-23(27(34)35)31-28(36)37-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,30H,12-16H2,1-3H3,(H,31,36)(H,34,35)/t23-/m0/s1
• InChIKey: HFYGXARWFBONMU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(N-gamma-1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl)-L-alpha,gamma-diaminobutyric acid

Database IDs

• MDL Number: MFCD11111552
• PubChem SID: 161001913
• PubChem CID: 46737286

CALCULATED PROPERTIES

• Acid pKa: 3.7099626
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9212142
• LogD (pH = 7.4): 0.41081142
• Log P: 3.713555
• Molar Refractivity: 139.296 cm^3
• Polarizability: 54.567013 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false