[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium

C12H20N3O3S+ — CID 123646359

IUPAC[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium
SMILESCC(=O)Sc1c(CC(C(=O)O)[N+](C)(C)C)ncn1C
InChIInChI=1S/C12H19N3O3S/c1-8(16)19-11-9(13-7-14(11)2)6-10(12(17)18)15(3,4)5/h7,10H,6H2,1-5H3/p+1
InChIKeyXSNJORYJGGCLFS-UHFFFAOYSA-O
MW286.38 g/mol
LogP0.76
Rot. Bonds5

About [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium

[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium (PubChem CID 123646359) has the molecular formula C12H20N3O3S+ and a molecular weight of 286.38 g/mol. Its IUPAC name is [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium
PubChem CID123646359
Molecular FormulaC12H20N3O3S+
Molecular Weight286.38 g/mol
Exact Mass286.12
IUPAC Name[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium
SMILESCC(=O)Sc1c(CC(C(=O)O)[N+](C)(C)C)ncn1C
InChIInChI=1S/C12H19N3O3S/c1-8(16)19-11-9(13-7-14(11)2)6-10(12(17)18)15(3,4)5/h7,10H,6H2,1-5H3/p+1
InChIKeyXSNJORYJGGCLFS-UHFFFAOYSA-O
XLogP0.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid
CID 23425395
(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate
CID 144967552
5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid
CID 123655492
1-(1-methyl-5-phenylimidazol-4-yl)propan-2-one
CID 177241374
acetic acid;1-carboxypropyl(trimethyl)azanium
CID 87557768
(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
CID 154731275
[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium
CID 11783636
3-(1,5-dimethylimidazol-4-yl)propanoic acid
CID 84653027
2-amino-3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
CID 22352289
(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
CID 125425063
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium?
The IUPAC name of [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium (CID 123646359) is [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium.
What is the SMILES notation for [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium?
The canonical SMILES for [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium is CC(=O)Sc1c(CC(C(=O)O)[N+](C)(C)C)ncn1C.
What is the InChIKey of [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium?
The InChIKey is XSNJORYJGGCLFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3O3S/c1-8(16)19-11-9(13-7-14(11)2)6-10(12(17)18)15(3,4)5/h7,10H,6H2,1-5H3/p+1.
What are the key properties of [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium?
[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium has a molecular weight of 286.38 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium is sourced from PubChem (CID 123646359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).