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Molecule
N-(4-Aminobenzoyl)-L-Glutamic Acid
CAS: 4271-30-1 · C12H14N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4271-30-1
- Molecular Formula
- C12H14N2O5
- Molecular Mass
- 266.25 g/mol
Identifiers
CAS Registry Number
4271-30-1
SMILES
Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI Key
GADGMZDHLQLZRI-VIFPVBQESA-N
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
Names and Synonyms
- N-(4-Aminobenzoyl)-L-Glutamic Acid Synonym
- L-Glutamic acid, N-(4-aminobenzoyl)- Synonym
- Glutamic acid, N-(p-aminobenzoyl)-, L- Synonym
- Glutamic acid, N-(p-aminobenzoyl)- Synonym
- N-(4-Aminobenzoyl)-L-glutamic acid Synonym
- N-(p-Aminobenzoyl)-L-glutamic acid Synonym
- (p-Aminobenzoyl)glutamic acid Synonym
- (p-Aminobenzoyl)-L-glutamic acid Synonym
- N-(p-Aminobenzoyl)glutamic acid Synonym
- N-(p-Aminobenzoyl)-L(+)-glutamic acid Synonym
- (4-Aminobenzoyl)-L-glutamic acid Synonym
- NSC 71042 Synonym
- (2S)-2-[(4-Aminobenzoyl)amino]pentanedioic acid Synonym
- (S)-2-(4-Aminobenzamido)pentanedioicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.25 g/mol | CAS Common Chemistry |
| 266.253 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 |
| 0.3166 | RDKit | |
| Molar Refractivity | 66.61420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 266.09027154800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 266.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O5.
