Standard Compound Records

Database Entry: cq_10672

2D-Structure

3D-Structure

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Basic Information

Name:Acetylglycine
Synonyms:N-acetylglycine sodium salt;N-acetylglycine- 13C2;2,4-13C2,3-15N-N-acetylglycine;2,3,4-13C3,15N-N-acetylglycine;[a- D2]-N-acetylglycine;15N-acetylglycine a-radical;aceturic acid;acetylglycocoll;acetylglycine;glycine, n-acetyl-;acetamidoacetic acid;n-acetylglycine;acetylaminoacetic acid;ethanoylaminoethanoic acid;2-acetamidoacetic acid;ch3conhch2cooh;Acetylglycine;2-acetylaminoacetic acid;2-(Acetylamino)acetic acid;2-Acetamidoacetic acid;543-24-8;Aceturic acid;Acetylaminoacetic acid;Acetylglycocoll;CH3CONHCH2COOH;Ethanoylaminoethanoic acid;Glycine, N-acetyl-;N-Acetylglycine;HMDB00532;;2-acetamidoacetate;acetamidoacetate;aceturate;acetylaminoacetate;ethanoylaminoethanoate;n-acetyl-glycine;Ac Gly
Molecular Weight:117.10328
Formula:C4H7NO3
CAS:543-24-8
Isomeric SMILES:CC(=O)NCC(=O)O
Canonical SMILES:CC(=O)NCC(=O)O
InChI:InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Experimental Water Solubility:26.3 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:52.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.88 [Predicted by ALOGPS]; -3.1 [Predicted by PubChem via XLOGP]; -1.02 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:249208
PubChem CID:10972
ChemIDplus:
CHEBI:
HMDB:|HMDB00532|
PDB Component ID:|AAC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|n_acetylglycine|

NMR related

MMCD Experimental_NMR: expnmr_00628 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00532||

HMDB_EXPERIMENTAL_HSQC: HMDB00532||

HMDB_PREDICTED_HNMR: HMDB00532 ||

HMDB_PREDICTED_CNMR: HMDB00532 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O10712,177N_AN_AN_AN_A
2O851287N_AN_AN_AN_A
3O961366N_AN_AN_AN_A
4N11815,13,255N_AN_AN_AN_A
5C2151211,12,6,72242.6N_AN_A41.1
6C1141113,3,4,51123.0N_AN_A22.6
7C412910,8,1544173.0N_AN_A171.8
8C413109,11,1433171.0N_AN_A170.4
9H1110N_AN_A12.35N_AN_AN_A
10H2211N_AN_A9.04N_AN_AN_A
11H6415N_AN_A4.14N_AN_AN_A
12H7415N_AN_A4.14N_AN_AN_A
13H3314N_AN_A2.02N_AN_AN_A
14H4314N_AN_A2.02N_AN_AN_A
15H5314N_AN_A2.02N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00532||

C12N14 Mass data:117.042593096
C13N14 Mass data:121.056012447
C12N15 Mass data:118.039627989
C13N15 Mass data:122.053047341

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I4
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:
Comments: