2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid

C9H13N3O3S — CID 81337138

IUPAC2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)C(N)=O)c(SCC(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-5-3-12(6(2)8(10)15)9(11-5)16-4-7(13)14/h3,6H,4H2,1-2H3,(H2,10,15)(H,13,14)
InChIKeyBYLAASLDPDITOU-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.41
Rot. Bonds5

About 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337138) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337138
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)C(N)=O)c(SCC(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-5-3-12(6(2)8(10)15)9(11-5)16-4-7(13)14/h3,6H,4H2,1-2H3,(H2,10,15)(H,13,14)
InChIKeyBYLAASLDPDITOU-UHFFFAOYSA-N
XLogP0.41
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343001
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336462
2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336484
2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336616
2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337656
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107576730
2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
CID 81336731
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337138) is 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(C(C)C(N)=O)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is BYLAASLDPDITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-3-12(6(2)8(10)15)9(11-5)16-4-7(13)14/h3,6H,4H2,1-2H3,(H2,10,15)(H,13,14).
What are the key properties of 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).