2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid

C11H19NO5S — CID 65220299

IUPAC2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-7(2)9(11(14)15)5-12-10(13)8-3-4-18(16,17)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRZDMWXHOSAVTTN-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.11
Rot. Bonds5

About 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65220299) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65220299
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-7(2)9(11(14)15)5-12-10(13)8-3-4-18(16,17)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRZDMWXHOSAVTTN-UHFFFAOYSA-N
XLogP-0.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid with MolForge

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
N-(2-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 113258709
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65219948
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 95620427
2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
CID 65223926
3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid
CID 102885317
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid (CID 65220299) is 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is RZDMWXHOSAVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-7(2)9(11(14)15)5-12-10(13)8-3-4-18(16,17)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 277.34 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).