4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid

C11H15NO5S2 — CID 43105283

IUPAC4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cc1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-19(16,17)5-3-9(11(14)15)12-10(13)6-8-2-4-18-7-8/h2,4,7,9H,3,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyYVSINCKHKYRUKT-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.29
Rot. Bonds7

About 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid

4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid (PubChem CID 43105283) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
PubChem CID43105283
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cc1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-19(16,17)5-3-9(11(14)15)12-10(13)6-8-2-4-18-7-8/h2,4,7,9H,3,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyYVSINCKHKYRUKT-UHFFFAOYSA-N
XLogP0.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 62389938
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 99851728
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
3-hydroxy-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43183385
2-[[(2-thiophen-3-ylacetyl)amino]methyl]butanoic acid
CID 65219165
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid (CID 43105283) is 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)Cc1ccsc1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
The InChIKey is YVSINCKHKYRUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-19(16,17)5-3-9(11(14)15)12-10(13)6-8-2-4-18-7-8/h2,4,7,9H,3,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 43105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).