2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid

C13H22N2O5S — CID 82763961

IUPAC2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H22N2O5S/c1-13(12(17)18)4-2-3-10(13)15-11(16)7-9-8-21(19,20)6-5-14-9/h9-10,14H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWYUANCJMVDFSEY-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.48
Rot. Bonds4

About 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid

2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82763961) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82763961
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H22N2O5S/c1-13(12(17)18)4-2-3-10(13)15-11(16)7-9-8-21(19,20)6-5-14-9/h9-10,14H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWYUANCJMVDFSEY-UHFFFAOYSA-N
XLogP-0.48
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid (CID 82763961) is 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is WYUANCJMVDFSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(12(17)18)4-2-3-10(13)15-11(16)7-9-8-21(19,20)6-5-14-9/h9-10,14H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid?
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82763961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).