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Molecule
(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-(Trifluoromethyl)Benzenebutanoic Acid
CAS: 270065-78-6 · C26H22F3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 270065-78-6
- Molecular Formula
- C26H22F3NO4
- Molecular Mass
- 469.46 g/mol
Identifiers
CAS Registry Number
270065-78-6
SMILES
O=C(O)C[C@H](Cc1cccc(C(F)(F)F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
SHSVTUCIAQWRSI-SFHVURJKSA-N
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
Names and Synonyms
- (Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-(Trifluoromethyl)Benzenebutanoic Acid Systematic Name
- (S)-3-(Fmoc-amino)-4-(3-trifluoromethyl-phenyl)butanoic acid Synonym
- Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)-, (βS)- Synonym
- (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid Synonym
- N-Fmoc-(S)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.46 g/mol | CAS Common Chemistry |
| 469.4590000000002 g/mol | RDKit | |
| 469.459 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC4=CC=CC(=C4)C(F)(F)F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SHSVTUCIAQWRSI-SFHVURJKSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.834300000000005 | RDKit |
| 5.8343 | RDKit | |
| Molar Refractivity | 120.9256 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 469.15009284399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 469.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H22F3NO4.
