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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
Names and Synonyms:
Aceglutamide
L-Glutamine, N2-acetyl-
Glutamine, N2-acetyl-, L-
N2-Acetyl-L-glutamine
Acetylglutamine
α-N-Acetyl-L-glutamine
Aceglutamide
Aceglutamid
N2-Acetylglutamine
Acutil S
NSC 186896
(2S)-2-Acetamido-5-amino-5-oxopentanoic acid
(2S)-4-Carbamoyl-2-acetamidobutanoic acid
Identifiers:
SMILES:
CC(O)=N[C@@H](CCC(=N)O)C(=O)O
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
Key Properties
Melting Point
197 °C
CAS Common Chemistry
Density
1.38 g/cm³
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 | 188.18 g/mol | CAS Common Chemistry |
| 188.183 g/mol | RDKit | |
| 188.079706864 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 |
| LogP | 0.7314700000000003 | RDKit |
| Molar Refractivity | 46.751100000000015 | RDKit |
