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

C11H15NO3S3 — CID 43353439

IUPAC4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C11H15NO3S3/c1-16-6-4-8(11(14)15)12-9(13)7-18-10-3-2-5-17-10/h2-3,5,8H,4,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyQCDVRJOSVWJSIA-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.16
Rot. Bonds8

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

4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 43353439) has the molecular formula C11H15NO3S3 and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
PubChem CID43353439
Molecular FormulaC11H15NO3S3
Molecular Weight305.45 g/mol
Exact Mass305.02
IUPAC Name4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C11H15NO3S3/c1-16-6-4-8(11(14)15)12-9(13)7-18-10-3-2-5-17-10/h2-3,5,8H,4,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyQCDVRJOSVWJSIA-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid (CID 43353439) is 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid is CSCCC(NC(=O)CSc1cccs1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is QCDVRJOSVWJSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S3/c1-16-6-4-8(11(14)15)12-9(13)7-18-10-3-2-5-17-10/h2-3,5,8H,4,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 305.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43353439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).