Standard Compound Records

Database Entry: cq_03273

2D-Structure

3D-Structure

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Basic Information

Name:N-Carbamyl-L-glutamate
Synonyms:N-Carbamyl-L-glutamate;1188-38-1;Carbamino-L-glutamic acid;Carbamylglutamic acid;Glutamic acid, N-carbamoyl-, L- (8CI);L-Glutamic acid, N-(aminocarbonyl)-;L-N-Carbamoylglutamic acid;N-Carbamylglutamate;Ureidoglutaric acid;(2S)-2-ureidoglutaric acid;(2S)-2-(aminocarbonylamino)pentanedioic acid;(2S)-2-(carbamoylamino)pentanedioic acid;(2S)-2-ureidopentanedioic acid
Molecular Weight:190.154
Formula:C6H10N2O5
CAS:1188-38-1
Isomeric SMILES:C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N
Canonical SMILES:C(CC(=O)O)C(C(=O)O)NC(=O)N
InChI:InChI=1/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
Experimental Water Solubility:
Predicted Water Solubility:19.02 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.06 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05829
PubChem SID:697923
PubChem CID:121396
ChemIDplus:001188381
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|N_carbamyl_L_glutamate|

NMR related

MMCD Experimental_NMR: expnmr_00492 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232022,17,20,103356.2N_AN_AN_A
2C2221923,21,8,91125.5N_AN_AN_A
3N171423,18,588N_AN_AN_AN_A
4C4201723,15,1355175.0N_AN_AN_A
5C2211822,19,6,72230.0N_AN_AN_A
6C4181517,16,1166162.5N_AN_AN_A
7O151220,21111N_AN_AN_AN_A
8O1310201211N_AN_AN_AN_A
9C4191621,14,1244177.5N_AN_AN_A
10N161318,3,477N_AN_AN_AN_A
11O118181313N_AN_AN_AN_A
12O141119,199N_AN_AN_AN_A
13O12919109N_AN_AN_AN_A
14H10723N_AN_A4.46N_AN_AN_A
15H8622N_AN_A2.05N_AN_AN_A
16H9622N_AN_A2.05N_AN_AN_A
17H6521N_AN_A2.23N_AN_AN_A
18H7521N_AN_A2.23N_AN_AN_A
19H5417N_AN_A6.0N_AN_AN_A
20H2215N_AN_A12.35N_AN_AN_A
21H3316N_AN_A6.2N_AN_AN_A
22H4316N_AN_A6.2N_AN_AN_A
23H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:190.058971442
C13N14 Mass data:196.079100469
C12N15 Mass data:192.053041228
C13N15 Mass data:198.073170255

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 C3
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug