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

C10H16N2O5S — CID 79801707

IUPAC2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H16N2O5S/c1-3-10(2,8(13)14)12-9(15)11-7-4-5-18(16,17)6-7/h4-5,7H,3,6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeySZUBJVXPDPSQIO-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.15
Rot. Bonds4

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

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 79801707) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
PubChem CID79801707
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H16N2O5S/c1-3-10(2,8(13)14)12-9(15)11-7-4-5-18(16,17)6-7/h4-5,7H,3,6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeySZUBJVXPDPSQIO-UHFFFAOYSA-N
XLogP-0.15
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
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)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid (CID 79801707) is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is SZUBJVXPDPSQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-3-10(2,8(13)14)12-9(15)11-7-4-5-18(16,17)6-7/h4-5,7H,3,6H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid?
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 276.31 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 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)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79801707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).