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Molecule
N-(4-Nitrobenzoyl)-L-Glutamic Acid
CAS: 6758-40-3 · C12H12N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6758-40-3
- Molecular Formula
- C12H12N2O7
- Molecular Mass
- 296.24 g/mol
Identifiers
CAS Registry Number
6758-40-3
SMILES
O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChI Key
NOJZBJAFCSWMKC-VIFPVBQESA-N
InChI
InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
Names and Synonyms
- N-(4-Nitrobenzoyl)-L-Glutamic Acid Synonym
- L-Glutamic acid, N-(4-nitrobenzoyl)- Synonym
- Glutamic acid, N-(p-nitrobenzoyl)-, L- Synonym
- N-(4-Nitrobenzoyl)-L-glutamic acid Synonym
- p-Nitrobenzoyl-L-glutamic acid Synonym
- p-Nitrobenzoylglutamic acid Synonym
- N-(p-Nitrobenzoyl)-L(+)-glutamic acid Synonym
- NSC 17156 Synonym
- NSC 83096 Synonym
- (S)-2-(4-Nitrobenzamido)pentanedioic acid Synonym
- (2S)-2-[(4-Nitrophenyl)formamido]pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.24 g/mol | CAS Common Chemistry |
| 296.23500000000007 g/mol | RDKit | |
| 296.235 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(=O)=O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NOJZBJAFCSWMKC-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | N-(4-Nitrobenzoyl)-L-glutamic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.84 Ų | RDKit |
| 142.0 Ų | chempirical lib | |
| LogP | 0.6425999999999996 | RDKit |
| 0.6426 | RDKit | |
| Molar Refractivity | 68.85620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 296.064450724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 296.24 g/mol. Edit any field — others recompute live.
