3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid

C10H16N2O2S — CID 94685007

IUPAC3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid
SMILESCC(C)Cn1ccnc1SCCC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-8(2)7-12-5-4-11-10(12)15-6-3-9(13)14/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyXZQTYVHDIWLKTA-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.11
Rot. Bonds6

About 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid

3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid (PubChem CID 94685007) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid
PubChem CID94685007
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid
SMILESCC(C)Cn1ccnc1SCCC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-8(2)7-12-5-4-11-10(12)15-6-3-9(13)14/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyXZQTYVHDIWLKTA-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
CID 62941035
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
CID 82133298
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one
CID 66113162
1-(2-methylpropyl)-3-pyrazol-1-ylpyrazin-2-one
CID 63810541
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-bromo-1-(2-methylpropyl)imidazole
CID 58719811
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[tert-butyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]acetic acid
CID 79268738

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid (CID 94685007) is 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid is CC(C)Cn1ccnc1SCCC(=O)O.
What is the InChIKey of 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid?
The InChIKey is XZQTYVHDIWLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-8(2)7-12-5-4-11-10(12)15-6-3-9(13)14/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid?
3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid has a molecular weight of 228.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 94685007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).