Standard Compound Records

Database Entry: cq_10509

2D-Structure

3D-Structure

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Basic Information

Name:(S)-2-Amino-4-(methylseleno)butanoic acid
Synonyms:(S)-2-Amino-4-(methylseleno)butanoic acid;3211-76-5;Butanoic acid, 2-amino-4-(methylseleno)-, (S)-;Butyric acid, 2-amino-4-(methylselenyl)-, L-;L-Selenomethioninum;Selenium-L-methionine;Seleno-L-methionine;(2S)-2-amino-4-methylseleno-butanoic acid;(2S)-2-amino-4-methylselanyl-butanoic acid
Molecular Weight:196.10634
Formula:C5H11NO2Se
CAS:3211-76-5
Isomeric SMILES:C[Se]CC[C@@H](C(=O)O)N
Canonical SMILES:C[Se]CCC(C(=O)O)N
InChI:InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.53 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:682499
PubChem CID:105024
ChemIDplus:003211765
CHEBI:
HMDB:
PDB Component ID:|MSE|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|L_selenomethionine|

NMR related

MMCD Experimental_NMR: expnmr_00169 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N151020,2,366N_AN_AN_AN_A
2C3201515,16,19,114458.3N_AN_AN_A
3C4161120,12,1355175.0N_AN_AN_A
4O1271677N_AN_AN_AN_A
5O13816,187N_AN_AN_AN_A
6C2191420,18,9,102224.2N_AN_AN_A
7C2181319,14,7,83324.8N_AN_AN_A
8Se14918,1799N_AN_AN_AN_A
9C1171214,4,5,6119.1N_AN_AN_A
10H2215N_AN_A8.81N_AN_AN_A
11H3215N_AN_A8.81N_AN_AN_A
12H11620N_AN_A3.49N_AN_AN_A
13H1113N_AN_A12.35N_AN_AN_A
14H9519N_AN_A1.82N_AN_AN_A
15H10519N_AN_A1.82N_AN_AN_A
16H7418N_AN_A1.33N_AN_AN_A
17H8418N_AN_A1.33N_AN_AN_A
18H4317N_AN_A0.86N_AN_AN_A
19H5317N_AN_A0.86N_AN_AN_A
20H6317N_AN_A0.86N_AN_AN_A

Mass Spectra related

C12N14 Mass data:196.995500403
C13N14 Mass data:202.012274591
C12N15 Mass data:197.992535296
C13N15 Mass data:203.009309485

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:|cq_02977|
Comments: