[methyl(3-methylsulfanylpropanoyl)amino] acetate

C7H13NO3S — CID 89286042

IUPAC[methyl(3-methylsulfanylpropanoyl)amino] acetate
SMILESCSCCC(=O)N(C)OC(C)=O
InChIInChI=1S/C7H13NO3S/c1-6(9)11-8(2)7(10)4-5-12-3/h4-5H2,1-3H3
InChIKeyFFJKIORAILTBTB-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.68
Rot. Bonds3

About [methyl(3-methylsulfanylpropanoyl)amino] acetate

[methyl(3-methylsulfanylpropanoyl)amino] acetate (PubChem CID 89286042) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is [methyl(3-methylsulfanylpropanoyl)amino] acetate.

Molecular Properties

Compound Name[methyl(3-methylsulfanylpropanoyl)amino] acetate
PubChem CID89286042
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name[methyl(3-methylsulfanylpropanoyl)amino] acetate
SMILESCSCCC(=O)N(C)OC(C)=O
InChIInChI=1S/C7H13NO3S/c1-6(9)11-8(2)7(10)4-5-12-3/h4-5H2,1-3H3
InChIKeyFFJKIORAILTBTB-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(3-methylsulfanylpropanoyl)amino] acetate?
The IUPAC name of [methyl(3-methylsulfanylpropanoyl)amino] acetate (CID 89286042) is [methyl(3-methylsulfanylpropanoyl)amino] acetate.
What is the SMILES notation for [methyl(3-methylsulfanylpropanoyl)amino] acetate?
The canonical SMILES for [methyl(3-methylsulfanylpropanoyl)amino] acetate is CSCCC(=O)N(C)OC(C)=O.
What is the InChIKey of [methyl(3-methylsulfanylpropanoyl)amino] acetate?
The InChIKey is FFJKIORAILTBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-6(9)11-8(2)7(10)4-5-12-3/h4-5H2,1-3H3.
What are the key properties of [methyl(3-methylsulfanylpropanoyl)amino] acetate?
[methyl(3-methylsulfanylpropanoyl)amino] acetate has a molecular weight of 191.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(3-methylsulfanylpropanoyl)amino] acetate is sourced from PubChem (CID 89286042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).