2-[(1s,4s)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexyl]acetic acid

• ChemBase ID: 38509
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1C[C@@H](CC[C@@H]1CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C[C@@H]1CC[C@@H](CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/c25-22(26)13-15-9-11-16(12-10-15)24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26)/t15-,16+
• InChIKey: OAZYEKKFVGYBHJ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1s,4s)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexyl]acetic acid
• IUPAC Traditional name: [(1s,4s)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexyl]acetic acid
• Synonyms: cis-4-(Fmoc-amino)cyclohexaneacetic acid; cis-[4-(Fmoc-amino)cyclohexyl]acetic acid; Fmoc-cis-4-aminocyclohexane acetic acid; 顺-4-(Fmoc-氨基)-环己烷乙酸; 顺-[4-(Fmoc-氨基)环己基]乙酸

Database IDs

• MDL Number: MFCD01862346
• PubChem SID: 161001816
• PubChem CID: 4094934

CALCULATED PROPERTIES

• Acid pKa: 4.21846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9079556
• LogD (pH = 7.4): 1.1883748
• Log P: 4.209186
• Molar Refractivity: 105.8278 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
• 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: >95%; ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C23H25NO4

DETAILS

Sigma Aldrich - 88944

Packaging
500 mg in poly bottle