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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
Names and Synonyms:
N-(4-Nitrobenzoyl)-L-Glutamic Acid
L-Glutamic acid, N-(4-nitrobenzoyl)-
Glutamic acid, N-(p-nitrobenzoyl)-, L-
N-(4-Nitrobenzoyl)-L-glutamic acid
p-Nitrobenzoyl-L-glutamic acid
p-Nitrobenzoylglutamic acid
N-(p-Nitrobenzoyl)-L(+)-glutamic acid
NSC 17156
NSC 83096
(S)-2-(4-Nitrobenzamido)pentanedioic acid
(2S)-2-[(4-Nitrophenyl)formamido]pentanedioic acid
Identifiers:
SMILES:
O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
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
Key Properties
Melting Point
113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 296.24 g/mol | CAS Common Chemistry |
| 296.23500000000007 g/mol | RDKit | |
| 296.064450724 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 |
| LogP | 0.6425999999999996 | RDKit |
| Molar Refractivity | 68.85620000000002 | RDKit |
