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N-(4-Aminobenzoyl)-L-Glutamic Acid
CAS: 4271-30-1 | C12H14N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4271-30-1
Molecular Formula:
C12H14N2O5
Molecular Mass:
266.25 g/mol
Names and Synonyms:
N-(4-Aminobenzoyl)-L-Glutamic Acid
L-Glutamic acid, N-(4-aminobenzoyl)-
Glutamic acid, N-(p-aminobenzoyl)-, L-
Glutamic acid, N-(p-aminobenzoyl)-
N-(4-Aminobenzoyl)-L-glutamic acid
N-(p-Aminobenzoyl)-L-glutamic acid
(p-Aminobenzoyl)glutamic acid
(p-Aminobenzoyl)-L-glutamic acid
N-(p-Aminobenzoyl)glutamic acid
N-(p-Aminobenzoyl)-L(+)-glutamic acid
(4-Aminobenzoyl)-L-glutamic acid
NSC 71042
(2S)-2-[(4-Aminobenzoyl)amino]pentanedioic acid
(S)-2-(4-Aminobenzamido)pentanedioicacid
Identifiers:
SMILES:
Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI:
InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
Key Properties
Melting Point
173 °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 | 266.25 g/mol | CAS Common Chemistry |
| 266.253 g/mol | RDKit | |
| 266.09027154800003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(NC(=O)C1=CC=C(N)C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GADGMZDHLQLZRI-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | N-(4-Aminobenzoyl)-L-glutamic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.72 Ų | RDKit |
| LogP | 0.31660000000000077 | RDKit |
| Molar Refractivity | 66.61420000000001 | RDKit |
