methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate

C12H17NO3S2 — CID 43431029

IUPACmethyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)CSc1cccs1)C(C)C
InChIInChI=1S/C12H17NO3S2/c1-8(2)11(12(15)16-3)13-9(14)7-18-10-5-4-6-17-10/h4-6,8,11H,7H2,1-3H3,(H,13,14)
InChIKeyQOUDTYBILAWVLZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.15
Rot. Bonds6

About methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate

methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate (PubChem CID 43431029) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate
PubChem CID43431029
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)CSc1cccs1)C(C)C
InChIInChI=1S/C12H17NO3S2/c1-8(2)11(12(15)16-3)13-9(14)7-18-10-5-4-6-17-10/h4-6,8,11H,7H2,1-3H3,(H,13,14)
InChIKeyQOUDTYBILAWVLZ-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.15
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-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate (CID 43431029) is methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate is COC(=O)C(NC(=O)CSc1cccs1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate?
The InChIKey is QOUDTYBILAWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-8(2)11(12(15)16-3)13-9(14)7-18-10-5-4-6-17-10/h4-6,8,11H,7H2,1-3H3,(H,13,14).
What are the key properties of methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate?
methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate has a molecular weight of 287.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoate is sourced from PubChem (CID 43431029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).