methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate

C11H21NO3S — CID 531537

IUPACmethyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-11(2,3)10(14)12-8(6-7-16-5)9(13)15-4/h8H,6-7H2,1-5H3,(H,12,14)
InChIKeyUKXONFCTNLUFPB-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate

methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate (PubChem CID 531537) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate
PubChem CID531537
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-11(2,3)10(14)12-8(6-7-16-5)9(13)15-4/h8H,6-7H2,1-5H3,(H,12,14)
InChIKeyUKXONFCTNLUFPB-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate (CID 531537) is methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is UKXONFCTNLUFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)10(14)12-8(6-7-16-5)9(13)15-4/h8H,6-7H2,1-5H3,(H,12,14).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate?
methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 247.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 531537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).