(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 39442
• Molecular Formular: C26H22F3NO4
• Molecular Mass: 469.4523896
• Monoisotopic Mass: 469.15009285
• SMILES: c1(C[C@@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)17-7-5-6-16(12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m0/s1
• InChIKey: SHSVTUCIAQWRSI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid; (S)-3-(Fmoc-amino)-4-[3-(trifluoromethyl)phenyl]butyric acid; Fmoc-3-(trifluoromethyl)-L-β-homophenylalanine; (S)-Fmoc-3-(trifluoromethyl)-β-Homophe-OH; Fmoc-(S)-3-氨基-4-[3-三氟甲苯基]丁酸; Fmoc-3-(三氟甲基)-L-β-高苯丙氨酸; (S)-Fmoc-3-(三氟甲基)-β-Homophe-OH

Database IDs

• CAS Number: 270065-78-6
• MDL Number: MFCD01861068
• PubChem SID: 161002749; 24890023
• PubChem CID: 2761664

CALCULATED PROPERTIES

• Acid pKa: 4.4368095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5665936
• LogD (pH = 7.4): 2.8049586
• Log P: 5.664315
• Molar Refractivity: 119.7941 cm^3
• Polarizability: 46.39527 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C26H22F3NO4

DETAILS

Sigma Aldrich - 94591

Packaging
500 mg in poly tube