methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate

C11H19NO3S — CID 81004322

IUPACmethyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C1(C)CCCS1
InChIInChI=1S/C11H19NO3S/c1-11(6-4-8-16-11)10(14)12(2)7-5-9(13)15-3/h4-8H2,1-3H3
InChIKeyTYBAYLCYBXFZEP-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.29
Rot. Bonds4

About methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate

methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate (PubChem CID 81004322) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate
PubChem CID81004322
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C1(C)CCCS1
InChIInChI=1S/C11H19NO3S/c1-11(6-4-8-16-11)10(14)12(2)7-5-9(13)15-3/h4-8H2,1-3H3
InChIKeyTYBAYLCYBXFZEP-UHFFFAOYSA-N
XLogP1.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate (CID 81004322) is methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate is COC(=O)CCN(C)C(=O)C1(C)CCCS1.
What is the InChIKey of methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate?
The InChIKey is TYBAYLCYBXFZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(6-4-8-16-11)10(14)12(2)7-5-9(13)15-3/h4-8H2,1-3H3.
What are the key properties of methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate?
methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate has a molecular weight of 245.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate is sourced from PubChem (CID 81004322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).