tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate

C16H23NO7S — CID 54114228

IUPACtert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate
SMILESCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H23NO7S/c1-10-8-11(14(19)24-16(2,3)4)6-7-13(10)25(21,22)17-12(9-18)15(20)23-5/h6-8,12,17-18H,9H2,1-5H3/t12-/m0/s1
InChIKeyNJFKKWGESHBFAM-LBPRGKRZSA-N
MW373.43 g/mol
LogP0.76
Rot. Bonds6

About tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate

tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate (PubChem CID 54114228) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate
PubChem CID54114228
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Nametert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate
SMILESCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H23NO7S/c1-10-8-11(14(19)24-16(2,3)4)6-7-13(10)25(21,22)17-12(9-18)15(20)23-5/h6-8,12,17-18H,9H2,1-5H3/t12-/m0/s1
InChIKeyNJFKKWGESHBFAM-LBPRGKRZSA-N
XLogP0.76
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate with MolForge

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Related Compounds

methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280
methyl (2S)-3-hydroxy-2-[[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
CID 75443856
methyl 2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxypropanoate
CID 43405405
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624311
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
methyl 4-[(2-amino-1-cyclopentylethyl)sulfamoyl]-3-methylbenzoate;hydrochloride
CID 120585033
ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 97306609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate?
The IUPAC name of tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate (CID 54114228) is tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate is COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate?
The InChIKey is NJFKKWGESHBFAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-10-8-11(14(19)24-16(2,3)4)6-7-13(10)25(21,22)17-12(9-18)15(20)23-5/h6-8,12,17-18H,9H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate?
tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate is sourced from PubChem (CID 54114228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).