4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid

C11H15NO3S2 — CID 43360065

IUPAC4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1cccs1
InChIInChI=1S/C11H15NO3S2/c1-12(6-2-4-10(14)15)9(13)8-17-11-5-3-7-16-11/h3,5,7H,2,4,6,8H2,1H3,(H,14,15)
InChIKeyVQEURXRBPDLGNJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.16
Rot. Bonds7

About 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid

4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 43360065) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
PubChem CID43360065
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1cccs1
InChIInChI=1S/C11H15NO3S2/c1-12(6-2-4-10(14)15)9(13)8-17-11-5-3-7-16-11/h3,5,7H,2,4,6,8H2,1H3,(H,14,15)
InChIKeyVQEURXRBPDLGNJ-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
4-[methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid
CID 43172401
4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 62043511
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-thiophen-2-ylsulfanylacetamide
CID 30898336
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236
4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid
CID 119173398
2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid
CID 21268829
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid (CID 43360065) is 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)CSc1cccs1.
What is the InChIKey of 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is VQEURXRBPDLGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-12(6-2-4-10(14)15)9(13)8-17-11-5-3-7-16-11/h3,5,7H,2,4,6,8H2,1H3,(H,14,15).
What are the key properties of 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 273.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43360065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).