ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate

C13H19NO5S — CID 59033490

IUPACethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@@H](O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO5S/c1-4-19-13(16)12(15)10(3)14-20(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14-15H,4H2,1-3H3/t10-,12-/m0/s1
InChIKeyFLGCWQDNNSKORK-JQWIXIFHSA-N
MW301.36 g/mol
LogP0.59
Rot. Bonds6

About ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate

ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 59033490) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID59033490
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@@H](O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO5S/c1-4-19-13(16)12(15)10(3)14-20(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14-15H,4H2,1-3H3/t10-,12-/m0/s1
InChIKeyFLGCWQDNNSKORK-JQWIXIFHSA-N
XLogP0.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 3-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-2-hydroxybutanoate
CID 139017531
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 102487273
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate (CID 59033490) is ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate is CCOC(=O)[C@@H](O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is FLGCWQDNNSKORK-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-19-13(16)12(15)10(3)14-20(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14-15H,4H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate?
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 301.36 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 59033490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).