2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid

C8H11N3O3S — CID 173388857

IUPAC2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
SMILESNC(Cc1cnc(SCC=O)[nH]1)C(=O)O
InChIInChI=1S/C8H11N3O3S/c9-6(7(13)14)3-5-4-10-8(11-5)15-2-1-12/h1,4,6H,2-3,9H2,(H,10,11)(H,13,14)
InChIKeyZCWIQYFTEYOCKQ-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.34
Rot. Bonds6

About 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid

2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid (PubChem CID 173388857) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
PubChem CID173388857
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
SMILESNC(Cc1cnc(SCC=O)[nH]1)C(=O)O
InChIInChI=1S/C8H11N3O3S/c9-6(7(13)14)3-5-4-10-8(11-5)15-2-1-12/h1,4,6H,2-3,9H2,(H,10,11)(H,13,14)
InChIKeyZCWIQYFTEYOCKQ-UHFFFAOYSA-N
XLogP-0.34
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid (CID 173388857) is 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid is NC(Cc1cnc(SCC=O)[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid?
The InChIKey is ZCWIQYFTEYOCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c9-6(7(13)14)3-5-4-10-8(11-5)15-2-1-12/h1,4,6H,2-3,9H2,(H,10,11)(H,13,14).
What are the key properties of 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid?
2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid has a molecular weight of 229.26 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 173388857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).