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(Βs)-2,4-Dichloro-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 270063-49-5 | C25H21Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270063-49-5
Molecular Formula:
C25H21Cl2NO4
Molecular Mass:
470.35 g/mol
Names and Synonyms:
(Βs)-2,4-Dichloro-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
Benzenebutanoic acid, 2,4-dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)-
(βS)-2,4-Dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid
Identifiers:
SMILES:
O=C(O)C[C@H](Cc1ccc(Cl)cc1Cl)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C25H21Cl2NO4/c26-16-10-9-15(23(27)12-16)11-17(13-24(29)30)28-25(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-14H2,(H,28,31)(H,29,30)/t17-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.35 g/mol | CAS Common Chemistry |
| 470.3520000000002 g/mol | RDKit | |
| 469.084763512 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC4=CC=C(Cl)C=C4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C25H21Cl2NO4/c26-16-10-9-15(23(27)12-16)11-17(13-24(29)30)28-25(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-14H2,(H,28,31)(H,29,30)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UAGBOWBNDBDJMF-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | (βS)-2,4-Dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | 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 | 6.1223000000000045 | RDKit |
| Molar Refractivity | 125.9436 | RDKit |
