Standard Compound Records

Database Entry: cq_10497

2D-Structure

3D-Structure

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Basic Information

Name:Carbamoylmethylaminodiacetic acid
Synonyms:Carbamoylmethylaminodiacetic acid;26239-55-4;EINECS 247-530-0;Glycine, N-(2-amino-2-oxoethyl)-N-(carboxymethyl)-;N-(2-Acetamido)iminodiacetic acid;N-Carbamoylmethyliminodi(acetic acid);2-(carbamoylmethyl-(carboxymethyl)amino)acetic acid;2-(aminocarbonylmethyl-(carboxymethyl)amino)ethanoic acid
Molecular Weight:190.154
Formula:C6H10N2O5
CAS:26239-55-4
Isomeric SMILES:C(C(=O)N)N(CC(=O)O)CC(=O)O
Canonical SMILES:C(C(=O)N)N(CC(=O)O)CC(=O)O
InChI:InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.22 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:694467
PubChem CID:117765
ChemIDplus:026239554
CHEBI:
HMDB:
PDB Component ID:|MHA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|ADA|

NMR related

MMCD Experimental_NMR: expnmr_00142 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N17921,22,2388N_AN_AN_AN_A
2C2211217,18,5,62257.1N_AN_AN_A
3C4181021,11,1455173.0N_AN_AN_A
4O115181010N_AN_AN_AN_A
5O14718,11110N_AN_AN_AN_A
6C2221217,19,7,83257.1N_AN_AN_A
7C4191022,12,1565173.0N_AN_AN_A
8O125191210N_AN_AN_AN_A
9O15719,21310N_AN_AN_AN_A
10C2231317,20,9,101158.6N_AN_AN_A
11C4201123,13,1644170.0N_AN_AN_A
12O1362099N_AN_AN_AN_A
13N16820,3,477N_AN_AN_AN_A
14H5321N_AN_A3.3N_AN_AN_A
15H6321N_AN_A3.3N_AN_AN_A
16H7322N_AN_A3.3N_AN_AN_A
17H8322N_AN_A3.3N_AN_AN_A
18H9423N_AN_A3.25N_AN_AN_A
19H10423N_AN_A3.25N_AN_AN_A
20H3216N_AN_A7.21N_AN_AN_A
21H4216N_AN_A7.21N_AN_AN_A
22H1114N_AN_A12.35N_AN_AN_A
23H2115N_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:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: