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3,4-Dichloro-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine
CAS: 177966-58-4 | C24H19Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
177966-58-4
Molecular Formula:
C24H19Cl2NO4
Molecular Mass:
456.33 g/mol
Names and Synonyms:
3,4-Dichloro-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine
D-Phenylalanine, 3,4-dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
3,4-Dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine
986: PN: WO2006135786 PAGE: 70 claimed sequence
295: PN: US20070042401 PAGE: 38 claimed sequence
(2R)-3-(3,4-Dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@@H](Cc1ccc(Cl)c(Cl)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 | 456.33 g/mol | CAS Common Chemistry |
| 456.3250000000002 g/mol | RDKit | |
| 455.069113448 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(Cl)C(Cl)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNVHCYWPXIGFGN-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | 3,4-Dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.732200000000004 | RDKit |
| Molar Refractivity | 121.3266 | RDKit |
