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Molecule
Carbamylglutamic Acid
CAS: 1188-38-1 · C6H10N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1188-38-1
- Molecular Formula
- C6H10N2O5
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
1188-38-1
SMILES
N=C(O)N[C@@H](CCC(=O)O)C(=O)O
InChI Key
LCQLHJZYVOQKHU-VKHMYHEASA-N
InChI
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1
Names and Synonyms
- Carbamylglutamic Acid Synonym
- L-Glutamic acid, N-(aminocarbonyl)- Synonym
- Glutamic acid, N-carbamoyl-, L- Synonym
- N-(Aminocarbonyl)-L-glutamic acid Synonym
- Ureidoglutaric acid Synonym
- N-Carbamoyl-S-glutamic acid Synonym
- Carbamylglutamic acid Synonym
- Carbamino-L-glutamic acid Synonym
- N-Carbamyl-L-glutamic acid Synonym
- N-Carbamoyl-L-glutamic acid Synonym
- Carglumic acid Synonym
- Carbaglu Synonym
- OE 312 Synonym
- (S)-2-Ureidopentanedioic acid Synonym
- (2S)-2-(Carbamoylamino)pentanedioic acid Synonym
- Ucedane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.155 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC(C(=O)O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 157-159 °C | CAS Common Chemistry |
| Name | Carbamylglutamic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.71 Ų | RDKit |
| 118.86 Ų | chempirical lib | |
| LogP | -0.6132300000000004 | RDKit |
| -0.6132 | RDKit | |
| Molar Refractivity | 41.784800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.05897142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O5.
