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(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid
CAS: 270596-49-1 | C25H22FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270596-49-1
Molecular Formula:
C25H22FNO4
Molecular Mass:
419.45 g/mol
Names and Synonyms:
(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2-fluoro-, (βS)-
(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid
Identifiers:
SMILES:
O=C(O)C[C@H](Cc1ccccc1F)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 419.45 g/mol | CAS Common Chemistry |
| 419.4520000000001 g/mol | RDKit | |
| 419.15328640399997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC=4C=CC=CC4F | CAS Common Chemistry |
| InChI | InChI=1S/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGZZXPYYCHIOHR-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 4.954600000000005 | RDKit |
| Molar Refractivity | 115.88160000000002 | RDKit |
