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Molecule
Aceglutamide
CAS: 2490-97-3 · C7H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2490-97-3
- Molecular Formula
- C7H12N2O4
- Molecular Mass
- 188.18 g/mol
Identifiers
CAS Registry Number
2490-97-3
SMILES
CC(O)=N[C@@H](CCC(=N)O)C(=O)O
InChI Key
KSMRODHGGIIXDV-YFKPBYRVSA-N
InChI
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
Names and Synonyms
- Aceglutamide Synonym
- L-Glutamine, N2-acetyl- Synonym
- Glutamine, N2-acetyl-, L- Synonym
- N2-Acetyl-L-glutamine Synonym
- Acetylglutamine Synonym
- α-N-Acetyl-L-glutamine Synonym
- Aceglutamide Synonym
- Aceglutamid Synonym
- N2-Acetylglutamine Synonym
- Acutil S Synonym
- NSC 186896 Synonym
- (2S)-2-Acetamido-5-amino-5-oxopentanoic acid Synonym
- (2S)-4-Carbamoyl-2-acetamidobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.183 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.382 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KSMRODHGGIIXDV-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | Aceglutamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.97000000000001 Ų | RDKit |
| 113.97 Ų | RDKit | |
| LogP | 0.7314700000000003 | RDKit |
| 0.7315 | RDKit | |
| Molar Refractivity | 46.751100000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 188.079706864 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 |
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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.
External Resources
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MW = 188.18 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O4.
