Standard Compound Records

Database Entry: cq_10823

2D-Structure

3D-Structure

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Basic Information

Name:Methyl(2-furoylamino)acetic acid
Synonyms:Glycine, N-2-furoyl-, methyl ester;N- (2-Furoyl)glycine methyl ester;Glycine, N-(2-furanylcarbonyl)-, methyl ester;Methyl (2-furoylamino)acetate;methyl 2-(2-furylcarbonylamino)acetate;Methyl(2-furoylamino)acetic acid;13290-00-1;2-(furan-2-carbonylamino)acetic acid methyl ester;methyl 2-(furan-2-carbonylamino)acetate;methyl 2-[(2-furyl-oxo-methyl)amino]acetate;HMDB00861;;N-(2-Furoyl)glycine methyl ester;N-(2-furanylcarbonyl)-Glycine methyl ester;N-2-furoyl-Glycine methyl ester
Molecular Weight:183.16136
Formula:C8H9NO4
CAS:13290-00-1
Isomeric SMILES:COC(=O)CNC(=O)C1=CC=CO1
Canonical SMILES:COC(=O)CNC(=O)C1=CC=CO1
InChI:InChI=1/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
Experimental Water Solubility:
Predicted Water Solubility:9.24 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.31 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:298960
PubChem CID:518748
ChemIDplus:
CHEBI:
HMDB:|HMDB00861|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|N_2_furoyl_glycine_methyl_ester|

NMR related

MMCD Experimental_NMR: expnmr_00736 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00861||

HMDB_EXPERIMENTAL_HSQC: HMDB00861||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O131021,161212N_AN_AN_AN_A
2O12920,151313N_AN_AN_AN_A
3O107161010N_AN_AN_AN_A
4O118171111N_AN_AN_AN_A
5N141122,17,199N_AN_AN_AN_A
6C2221914,16,8,95540.8N_AN_AN_A
7C1211813,5,6,71151.6N_AN_AN_A
8C4161313,10,2277169.5N_AN_AN_A
9C4171411,14,2088158.5N_AN_AN_A
10C4201712,17,1966147.0N_AN_AN_A
11C3151212,18,244146.0N_AN_AN_A
12C3191620,18,433113.5N_AN_AN_A
13C3181515,19,322111.5N_AN_AN_A
14H1114N_AN_A8.14N_AN_AN_A
15H8622N_AN_A3.92N_AN_AN_A
16H9622N_AN_A3.92N_AN_AN_A
17H5521N_AN_A3.67N_AN_AN_A
18H6521N_AN_A3.67N_AN_AN_A
19H7521N_AN_A3.67N_AN_AN_A
20H2215N_AN_A7.93N_AN_AN_A
21H4419N_AN_A7.13N_AN_AN_A
22H3318N_AN_A6.71N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00861||

C12N14 Mass data:183.053157782
C13N14 Mass data:191.079996485
C12N15 Mass data:184.050192676
C13N15 Mass data:192.077031378

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B5
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: