methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate

C12H22N2O2S — CID 113484290

IUPACmethyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1=NC(C)C(C)CS1)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-7(2)10(11(15)16-5)14-12-13-9(4)8(3)6-17-12/h7-10H,6H2,1-5H3,(H,13,14)
InChIKeyQWDZDKNIGRUKEX-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate

methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate (PubChem CID 113484290) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate
PubChem CID113484290
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1=NC(C)C(C)CS1)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-7(2)10(11(15)16-5)14-12-13-9(4)8(3)6-17-12/h7-10H,6H2,1-5H3,(H,13,14)
InChIKeyQWDZDKNIGRUKEX-UHFFFAOYSA-N
XLogP1.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
CID 83186583
methyl 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]butanoate
CID 43422631
2-[(4-ethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanamide
CID 106346337
methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
CID 65268355
methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 71039174
methyl 3-methyl-2-[(3-methylcyclobutyl)amino]butanoate
CID 103561043
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
2-[[4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-N,N-dimethylpropanamide
CID 114210975
methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate
CID 114999989
methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 105443216
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate (CID 113484290) is methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate is COC(=O)C(NC1=NC(C)C(C)CS1)C(C)C.
What is the InChIKey of methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate?
The InChIKey is QWDZDKNIGRUKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-7(2)10(11(15)16-5)14-12-13-9(4)8(3)6-17-12/h7-10H,6H2,1-5H3,(H,13,14).
What are the key properties of methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate?
methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate has a molecular weight of 258.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 113484290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).