methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate

C12H17NO5S2 — CID 124841964

IUPACmethyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)Cc1ccsc1
InChIInChI=1S/C12H17NO5S2/c1-8(12(15)18-3)9(2)20(16,17)13-11(14)6-10-4-5-19-7-10/h4-5,7-9H,6H2,1-3H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyBJBATGZFRUTXQF-RKDXNWHRSA-N
MW319.40 g/mol
LogP0.93
Rot. Bonds6

About methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate

methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate (PubChem CID 124841964) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate
PubChem CID124841964
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Namemethyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)Cc1ccsc1
InChIInChI=1S/C12H17NO5S2/c1-8(12(15)18-3)9(2)20(16,17)13-11(14)6-10-4-5-19-7-10/h4-5,7-9H,6H2,1-3H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyBJBATGZFRUTXQF-RKDXNWHRSA-N
XLogP0.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-3-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 79407741
N-(4-methylphenyl)sulfonyl-2-thiophen-3-ylacetamide
CID 101377782
N-(3-hydroxy-2-methylbutan-2-yl)-2-thiophen-3-ylacetamide
CID 115884675
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
methyl (2R,3R)-2-methyl-3-[[(2R)-2-phenylpropanoyl]sulfamoyl]butanoate
CID 100752212
N-(1-amino-2,3-dimethylbutan-2-yl)-2-thiophen-3-ylacetamide
CID 81486253
3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
CID 116594135
N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylacetamide
CID 103920243
methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
N-(2-amino-2-methylpropyl)-2-thiophen-3-ylacetamide;hydrochloride
CID 119628292
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate?
The IUPAC name of methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate (CID 124841964) is methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate?
The canonical SMILES for methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate is COC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)Cc1ccsc1.
What is the InChIKey of methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate?
The InChIKey is BJBATGZFRUTXQF-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8(12(15)18-3)9(2)20(16,17)13-11(14)6-10-4-5-19-7-10/h4-5,7-9H,6H2,1-3H3,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate?
methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate has a molecular weight of 319.40 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate is sourced from PubChem (CID 124841964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).