(1S,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 38449
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1CC[C@@H]([C@H]1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)17-10-5-11-19(17)22-21(25)26-12-18-15-8-3-1-6-13(15)14-7-2-4-9-16(14)18/h1-4,6-9,17-19H,5,10-12H2,(H,22,25)(H,23,24)/t17-,19-/m0/s1
• InChIKey: KTLDVIJVCPIJCM-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• Synonyms: (1S,2S)-Fmoc-Acpc

Database IDs

• CAS Number: 359586-64-4
• MDL Number: MFCD04112694
• PubChem SID: 161001756
• PubChem CID: 2756176

CALCULATED PROPERTIES

• Acid pKa: 4.204292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4172988
• LogD (pH = 7.4): 0.7013917
• Log P: 3.7319233
• Molar Refractivity: 96.4977 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false