2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid

C12H22N2O5S — CID 80520889

IUPAC2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)CC1CS(=O)(=O)CCN1)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-4-14(12(2,3)11(16)17)10(15)7-9-8-20(18,19)6-5-13-9/h9,13H,4-8H2,1-3H3,(H,16,17)
InChIKeyFZTVVCZLIGZXHC-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.53
Rot. Bonds5

About 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid

2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 80520889) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID80520889
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)CC1CS(=O)(=O)CCN1)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-4-14(12(2,3)11(16)17)10(15)7-9-8-20(18,19)6-5-13-9/h9,13H,4-8H2,1-3H3,(H,16,17)
InChIKeyFZTVVCZLIGZXHC-UHFFFAOYSA-N
XLogP-0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
N,N-dibutyl-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519883
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-ethyl-N-(3-hydroxypropyl)acetamide
CID 113468661
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-methoxy-N-methylacetamide
CID 80520093
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-propan-2-ylamino]acetic acid
CID 80520157
N-(2,2-dimethylbutyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 103461661
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 80519802
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylacetamide
CID 80520131
3-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-N,N-diethylpropanamide
CID 80516106
3-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-methylamino]-N,2-dimethylpropanamide
CID 106915347
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-ethylphenyl)-N-methylacetamide
CID 80518081
propyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518970

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid (CID 80520889) is 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid is CCN(C(=O)CC1CS(=O)(=O)CCN1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is FZTVVCZLIGZXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-4-14(12(2,3)11(16)17)10(15)7-9-8-20(18,19)6-5-13-9/h9,13H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 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]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 80520889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).