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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-1-(2,4-Dinitrophenyl)-L-Histidine
CAS: 25024-53-7 · C17H19N5O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25024-53-7
- Molecular Formula
- C17H19N5O8
- Molecular Mass
- 421.37 g/mol
Identifiers
CAS Registry Number
25024-53-7
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O
InChI Key
KPGVUOQMOHGHEW-LBPRGKRZSA-N
InChI
InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-1-(2,4-Dinitrophenyl)-L-Histidine Systematic Name
- L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)- Synonym
- Histidine, N-carboxy-1-(2,4-dinitrophenyl)-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-L-histidine Synonym
- Nα-(tert-Butoxycarbonyl)-Nim-(2,4-dinitrophenyl)-L-histidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.37 g/mol | CAS Common Chemistry |
| 421.36600000000016 g/mol | RDKit | |
| 421.366 g/mol | RDKit | |
| 422.374 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)C2=CC=C(C=C2N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPGVUOQMOHGHEW-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 183.22 Ų | RDKit |
| 179.75 Ų | chempirical lib | |
| LogP | 2.4135 | RDKit |
| Molar Refractivity | 102.90240000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 421.12336256799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 421.37 g/mol. Edit any field — others recompute live.
