3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid

C8H13NO5S — CID 104644664

IUPAC3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-8(12,7(10)11)5-9-6-2-3-15(13,14)4-6/h2-3,6,9,12H,4-5H2,1H3,(H,10,11)
InChIKeyHVKUEGZGDLVLKQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP-1.28
Rot. Bonds4

About 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104644664) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104644664
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-8(12,7(10)11)5-9-6-2-3-15(13,14)4-6/h2-3,6,9,12H,4-5H2,1H3,(H,10,11)
InChIKeyHVKUEGZGDLVLKQ-UHFFFAOYSA-N
XLogP-1.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-dimethylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693769
N-carbamoyl-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]acetamide
CID 60694060
(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid
CID 103255036
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801707
N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 103605385
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-ethylacetamide
CID 60694028
N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 116789155
(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid
CID 7047610
N-(2-fluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80693750
2-hydroxy-2-methyl-3-[(2-methylcyclopropyl)amino]propanoic acid
CID 104644381
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride
CID 21179766
[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol
CID 81418866

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid (CID 104644664) is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HVKUEGZGDLVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-8(12,7(10)11)5-9-6-2-3-15(13,14)4-6/h2-3,6,9,12H,4-5H2,1H3,(H,10,11).
What are the key properties of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of -1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104644664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).