ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate

C14H28N2O4S — CID 102886211

IUPACethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate
SMILESCCCNC(C)(CN1CCS(=O)(=O)CC1C)C(=O)OCC
InChIInChI=1S/C14H28N2O4S/c1-5-7-15-14(4,13(17)20-6-2)11-16-8-9-21(18,19)10-12(16)3/h12,15H,5-11H2,1-4H3
InChIKeyPKKQWOMGTUSBAS-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.43
Rot. Bonds7

About ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate

ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate (PubChem CID 102886211) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate
PubChem CID102886211
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Nameethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate
SMILESCCCNC(C)(CN1CCS(=O)(=O)CC1C)C(=O)OCC
InChIInChI=1S/C14H28N2O4S/c1-5-7-15-14(4,13(17)20-6-2)11-16-8-9-21(18,19)10-12(16)3/h12,15H,5-11H2,1-4H3
InChIKeyPKKQWOMGTUSBAS-UHFFFAOYSA-N
XLogP0.43
TPSA75.71 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 ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanamide
CID 102886196
2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid
CID 102886138
ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate
CID 104691578
ethyl 2-amino-2-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoate
CID 102886125
2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanamide
CID 102886110
ethyl 3-(2,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylpropanoate
CID 114087381
N-tert-butyl-2-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentan-1-amine
CID 102886565
ethyl 2-(methylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886224
N-tert-butyl-2-ethyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 102886502
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)pentan-1-ol
CID 102887298
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886205
2-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentan-1-ol
CID 102886657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate (CID 102886211) is ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate is CCCNC(C)(CN1CCS(=O)(=O)CC1C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate?
The InChIKey is PKKQWOMGTUSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-5-7-15-14(4,13(17)20-6-2)11-16-8-9-21(18,19)10-12(16)3/h12,15H,5-11H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate?
ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate has a molecular weight of 320.46 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate is sourced from PubChem (CID 102886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).