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

C11H20N2O2S — CID 65035885

IUPACmethyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
SMILESCOC(=O)C(NC1=NCC(C)CS1)C(C)C
InChIInChI=1S/C11H20N2O2S/c1-7(2)9(10(14)15-4)13-11-12-5-8(3)6-16-11/h7-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyKYEAOLGQQUACGA-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.51
Rot. Bonds3

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

methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate (PubChem CID 65035885) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
PubChem CID65035885
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
SMILESCOC(=O)C(NC1=NCC(C)CS1)C(C)C
InChIInChI=1S/C11H20N2O2S/c1-7(2)9(10(14)15-4)13-11-12-5-8(3)6-16-11/h7-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyKYEAOLGQQUACGA-UHFFFAOYSA-N
XLogP1.51
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate (CID 65035885) is methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate is COC(=O)C(NC1=NCC(C)CS1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
The InChIKey is KYEAOLGQQUACGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-7(2)9(10(14)15-4)13-11-12-5-8(3)6-16-11/h7-9H,5-6H2,1-4H3,(H,12,13).
What are the key properties of methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate has a molecular weight of 244.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate is sourced from PubChem (CID 65035885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).