2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid

C9H15N3O2S — CID 66975197

IUPAC2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid
SMILESCN(CSCCn1ccnc1)CC(=O)O
InChIInChI=1S/C9H15N3O2S/c1-11(6-9(13)14)8-15-5-4-12-3-2-10-7-12/h2-3,7H,4-6,8H2,1H3,(H,13,14)
InChIKeyOXICSPIDMKUSRB-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.59
Rot. Bonds7

About 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid

2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid (PubChem CID 66975197) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid
PubChem CID66975197
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid
SMILESCN(CSCCn1ccnc1)CC(=O)O
InChIInChI=1S/C9H15N3O2S/c1-11(6-9(13)14)8-15-5-4-12-3-2-10-7-12/h2-3,7H,4-6,8H2,1H3,(H,13,14)
InChIKeyOXICSPIDMKUSRB-UHFFFAOYSA-N
XLogP0.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
2-[ethyl(3-imidazol-1-ylpropanoyl)amino]acetic acid
CID 61021860
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
CID 54925615
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
2-[carboxymethyl(2-imidazol-1-ylethylcarbamoyl)amino]acetic acid
CID 63646315
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid?
The IUPAC name of 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid (CID 66975197) is 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid is CN(CSCCn1ccnc1)CC(=O)O.
What is the InChIKey of 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid?
The InChIKey is OXICSPIDMKUSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-11(6-9(13)14)8-15-5-4-12-3-2-10-7-12/h2-3,7H,4-6,8H2,1H3,(H,13,14).
What are the key properties of 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid?
2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid has a molecular weight of 229.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid is sourced from PubChem (CID 66975197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).