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

C9H15NO4S — CID 3096993

IUPAC2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)
InChIKeyXKRRWBGVNOXMOZ-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.00
Rot. Bonds4

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

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid (PubChem CID 3096993) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid
PubChem CID3096993
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)
InChIKeyXKRRWBGVNOXMOZ-UHFFFAOYSA-N
XLogP-0.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid (CID 3096993) is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid is CC(C)C(NC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid?
The InChIKey is XKRRWBGVNOXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid?
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 3096993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).