2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid

C11H17N3O3S — CID 114143124

IUPAC2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)(C)CC(N)=O
InChIInChI=1S/C11H17N3O3S/c1-7-5-13-10(18-6-9(16)17)14(7)11(2,3)4-8(12)15/h5H,4,6H2,1-3H3,(H2,12,15)(H,16,17)
InChIKeyCOPWDAAZRZBVNI-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.98
Rot. Bonds6

About 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 114143124) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID114143124
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)(C)CC(N)=O
InChIInChI=1S/C11H17N3O3S/c1-7-5-13-10(18-6-9(16)17)14(7)11(2,3)4-8(12)15/h5H,4,6H2,1-3H3,(H2,12,15)(H,16,17)
InChIKeyCOPWDAAZRZBVNI-UHFFFAOYSA-N
XLogP0.98
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81337661
2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106097468
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337247
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 114143124) is 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1C(C)(C)CC(N)=O.
What is the InChIKey of 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is COPWDAAZRZBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7-5-13-10(18-6-9(16)17)14(7)11(2,3)4-8(12)15/h5H,4,6H2,1-3H3,(H2,12,15)(H,16,17).
What are the key properties of 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 271.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114143124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).