3-(cyclopent-1-en-1-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38662
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: C1CC=C(C1)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CC1=CCCC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H23NO4/c25-22(26)21(13-15-7-1-2-8-15)24-23(27)28-14-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-7,9-12,20-21H,1-2,8,13-14H2,(H,24,27)(H,25,26)
• InChIKey: REAWFVHRWNQWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopent-1-en-1-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(cyclopent-1-en-1-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-beta-cyclopenten-1-yl-DL-alanine

Database IDs

• MDL Number: MFCD02682461
• PubChem SID: 161001969
• PubChem CID: 46737296

CALCULATED PROPERTIES

• Acid pKa: 3.881011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.695256
• LogD (pH = 7.4): 1.095961
• Log P: 4.319259
• Molar Refractivity: 106.5005 cm^3
• Polarizability: 42.23684 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false