5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid

C12H24N2O4S — CID 106805845

IUPAC5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid
SMILESCCC(CCCN1CCS(=O)(=O)CC1)(NC)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-3-12(13-2,11(15)16)5-4-6-14-7-9-19(17,18)10-8-14/h13H,3-10H2,1-2H3,(H,15,16)
InChIKeyCGBKZCCXLZGVDE-UHFFFAOYSA-N
MW292.40 g/mol
LogP-0.05
Rot. Bonds7

About 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid

5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid (PubChem CID 106805845) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid
PubChem CID106805845
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid
SMILESCCC(CCCN1CCS(=O)(=O)CC1)(NC)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-3-12(13-2,11(15)16)5-4-6-14-7-9-19(17,18)10-8-14/h13H,3-10H2,1-2H3,(H,15,16)
InChIKeyCGBKZCCXLZGVDE-UHFFFAOYSA-N
XLogP-0.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-(methylamino)-5-(4-propan-2-ylpiperidin-1-yl)pentanoic acid
CID 106806550
2-ethyl-5-(4-ethyl-4-methylpiperidin-1-yl)-2-(methylamino)pentanoic acid
CID 106806196
5-[4-(dimethylamino)piperidin-1-yl]-2-ethyl-2-(methylamino)pentanoic acid
CID 106805828
5-(3,5-dimethylpiperidin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106805593
5-(3-tert-butylpyrrolidin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106806468
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-ethyl-2-(methylamino)pentanoic acid
CID 106806515
5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106805653
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methylbutan-1-amine
CID 60840838
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106805876
2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid;dihydrochloride
CID 142749169
2-ethyl-2-(methylamino)-5-pyrazol-1-ylpentanoic acid
CID 106806593
2-(cyclopropylamino)-2-ethyl-5-(4-methylazepan-1-yl)pentanoic acid
CID 106806245

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid?
The IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid (CID 106805845) is 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid is CCC(CCCN1CCS(=O)(=O)CC1)(NC)C(=O)O.
What is the InChIKey of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid?
The InChIKey is CGBKZCCXLZGVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-3-12(13-2,11(15)16)5-4-6-14-7-9-19(17,18)10-8-14/h13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid?
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid has a molecular weight of 292.40 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 106805845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).