4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid

C13H24N2O5S — CID 102885368

IUPAC4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-9-8-21(19,20)6-5-15(9)12(18)14-10(7-11(16)17)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeySUMYXCDIWUGLLO-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.70
Rot. Bonds3

About 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid

4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid (PubChem CID 102885368) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
PubChem CID102885368
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-9-8-21(19,20)6-5-15(9)12(18)14-10(7-11(16)17)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeySUMYXCDIWUGLLO-UHFFFAOYSA-N
XLogP0.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
CID 61201977
1-[(1,1-Dioxothiolan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43318359
1-[(1,1-Dioxothian-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43615524
1-(2-Methylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 54935229
3-[(1,1-Dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007472
3-[(1,1-Dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid
CID 55105122
3-Methyl-1-(2-sulfamoylethylcarbamoyl)piperidine-3-carboxylic acid
CID 55166654
2-[(1,1-Dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
CID 61200853
3-[(1,1-Dioxothian-4-yl)carbamoylamino]butanoic acid
CID 61201465
2-[(1,1-Dioxothian-4-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61201466
3-[(1,1-Dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
3-[Tert-butyl-[(1,1-dioxothian-4-yl)carbamoyl]amino]propanoic acid
CID 61201640

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid (CID 102885368) is 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid is CC1CS(=O)(=O)CCN1C(=O)NC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
The InChIKey is SUMYXCDIWUGLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-9-8-21(19,20)6-5-15(9)12(18)14-10(7-11(16)17)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 102885368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).