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

• ChemBase ID: 38668
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: [C@H](C1CCCC1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C1CCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)20(14-7-1-2-8-14)23-22(26)27-13-19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-6,9-12,14,19-20H,1-2,7-8,13H2,(H,23,26)(H,24,25)/t20-/m0/s1
• InChIKey: JGWHUIQSEKGLAQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220497-61-0
• MDL Number: MFCD01311751
• PubChem SID: 161001975
• PubChem CID: 7006544

CALCULATED PROPERTIES

• Acid pKa: 3.8629436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7167928
• LogD (pH = 7.4): 1.1258821
• Log P: 4.358224
• Molar Refractivity: 100.9725 cm^3
• Polarizability: 40.633385 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