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(Βs)-3-Cyano-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 270065-87-7 | C26H22N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270065-87-7
Molecular Formula:
C26H22N2O4
Molecular Mass:
426.47 g/mol
Names and Synonyms:
(Βs)-3-Cyano-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
Benzenebutanoic acid, 3-cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)-
(βS)-3-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid
Identifiers:
SMILES:
N#Cc1cccc(C[C@@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)c1
InChI:
InChI=1S/C26H22N2O4/c27-15-18-7-5-6-17(12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.47 g/mol | CAS Common Chemistry |
| 426.4720000000001 g/mol | RDKit | |
| 426.157957184 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CC(NC(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C26H22N2O4/c27-15-18-7-5-6-17(12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JCMKWCSZEZUIQG-IBGZPJMESA-N | CAS Common Chemistry |
| Name | (βS)-3-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.91000000000001 Ų | RDKit |
| LogP | 4.687180000000003 | RDKit |
| Molar Refractivity | 120.63860000000001 | RDKit |
