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

• ChemBase ID: 38663
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1CCC(C1)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CC1CCCC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/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/h3-6,9-12,15,20-21H,1-2,7-8,13-14H2,(H,24,27)(H,25,26)
• InChIKey: NVZVRXJTMCMDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-cyclopentyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-cyclopentyl-DL-alanine; Fmoc-3-cyclopentyl-DL-Ala-OH; Fmoc-beta-cyclopentyl-DL-alanine; Fmoc-3-环戊基-DL-丙氨酸; Fmoc-3-环戊基-DL-Ala-OH

Database IDs

• MDL Number: MFCD02682459
• PubChem SID: 161001970; 24859675
• PubChem CID: 4049341

CALCULATED PROPERTIES

• Acid pKa: 3.9148552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1334589
• LogD (pH = 7.4): 1.5189856
• Log P: 4.7248387
• Molar Refractivity: 105.6505 cm^3
• Polarizability: 42.476418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C23H25NO4