2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid

C11H17NO5S — CID 21179613

IUPAC2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H17NO5S/c1-7(2)10(11(14)15)12-9(13)5-8-3-4-18(16,17)6-8/h3-4,7-8,10H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLKIVQOWJTQWLGN-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.16
Rot. Bonds5

About 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 21179613) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID21179613
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H17NO5S/c1-7(2)10(11(14)15)12-9(13)5-8-3-4-18(16,17)6-8/h3-4,7-8,10H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLKIVQOWJTQWLGN-UHFFFAOYSA-N
XLogP0.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid (CID 21179613) is 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LKIVQOWJTQWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-7(2)10(11(14)15)12-9(13)5-8-3-4-18(16,17)6-8/h3-4,7-8,10H,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 275.33 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 21179613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).