2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H22N2O5S — CID 82758820

IUPAC2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCCC1N
InChIInChI=1S/C13H22N2O5S/c1-13(4-2-3-10(13)14)12(18)15-5-6-21(19,20)8-9(15)7-11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)
InChIKeyKTBWPZAQBOGWNT-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.40
Rot. Bonds3

About 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 82758820) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID82758820
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCCC1N
InChIInChI=1S/C13H22N2O5S/c1-13(4-2-3-10(13)14)12(18)15-5-6-21(19,20)8-9(15)7-11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)
InChIKeyKTBWPZAQBOGWNT-UHFFFAOYSA-N
XLogP-0.40
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 82758820) is 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCCC1N.
What is the InChIKey of 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is KTBWPZAQBOGWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(4-2-3-10(13)14)12(18)15-5-6-21(19,20)8-9(15)7-11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 82758820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).