(2S)-2-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid

• ChemBase ID: 38701
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1C(CCCC1)[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C1CCCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h4-7,10-13,15,20-21H,1-3,8-9,14H2,(H,24,27)(H,25,26)/t21-/m0/s1
• InChIKey: BWQQGHPODCJZDB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (S)-cyclohexyl({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: Fmoc-L-cyclohexylglycine

Database IDs

• CAS Number: 161321-36-4
• MDL Number: MFCD00190878
• PubChem SID: 161002008
• PubChem CID: 6976353

CALCULATED PROPERTIES

• Acid pKa: 3.9110372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2077339
• LogD (pH = 7.4): 1.5949384
• Log P: 4.8027925
• Molar Refractivity: 105.5735 cm^3
• Polarizability: 42.476418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false