ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate

C14H28N2O4S — CID 102886125

IUPACethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate
SMILESCCOC(=O)C(C)(N)CCCCN1CCS(=O)(=O)CC1C
InChIInChI=1S/C14H28N2O4S/c1-4-20-13(17)14(3,15)7-5-6-8-16-9-10-21(18,19)11-12(16)2/h12H,4-11,15H2,1-3H3
InChIKeyQUELFHGLONUWFO-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.56
Rot. Bonds7

About ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate

ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate (PubChem CID 102886125) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate
PubChem CID102886125
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Nameethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate
SMILESCCOC(=O)C(C)(N)CCCCN1CCS(=O)(=O)CC1C
InChIInChI=1S/C14H28N2O4S/c1-4-20-13(17)14(3,15)7-5-6-8-16-9-10-21(18,19)11-12(16)2/h12H,4-11,15H2,1-3H3
InChIKeyQUELFHGLONUWFO-UHFFFAOYSA-N
XLogP0.56
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butanoate
CID 102886175
2-methyl-2-(methylamino)-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoic acid
CID 102886124
2-methyl-2-(methylamino)-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexan-1-ol
CID 102887322
ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate
CID 102886211
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pentan-1-amine
CID 102882862
7-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)heptan-1-amine
CID 102884168
ethyl 2-amino-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylhexanoate
CID 79184776
ethyl 2-amino-4-(2,4-dimethylpiperidin-1-yl)-2-methylbutanoate
CID 62332368
2-(cyclopropylamino)-2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pentan-1-ol
CID 102887294
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)pentan-1-ol
CID 102887298
ethyl 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butanoate
CID 102884445
ethyl 2-(methylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate?
The IUPAC name of ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate (CID 102886125) is ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate is CCOC(=O)C(C)(N)CCCCN1CCS(=O)(=O)CC1C.
What is the InChIKey of ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate?
The InChIKey is QUELFHGLONUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-4-20-13(17)14(3,15)7-5-6-8-16-9-10-21(18,19)11-12(16)2/h12H,4-11,15H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate?
ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate has a molecular weight of 320.46 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate is sourced from PubChem (CID 102886125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).