ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate

C13H18N2O6S — CID 10758791

IUPACethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate
SMILESCCOC(=O)[C@H](C)OC(=O)NS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C13H18N2O6S/c1-3-20-12(16)10(2)21-13(17)15-22(18,19)14-9-11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyLKYPGIOXESZPQI-JTQLQIEISA-N
MW330.36 g/mol
LogP0.70
Rot. Bonds7

About ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate

ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate (PubChem CID 10758791) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate
PubChem CID10758791
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Nameethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate
SMILESCCOC(=O)[C@H](C)OC(=O)NS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C13H18N2O6S/c1-3-20-12(16)10(2)21-13(17)15-22(18,19)14-9-11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyLKYPGIOXESZPQI-JTQLQIEISA-N
XLogP0.70
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-(benzylsulfamoyl)carbamate
CID 117060358
ethyl (2S)-2-(2-methylpropylsulfamoylcarbamoyloxy)propanoate
CID 10518038
ethyl N-[(2-hydroxy-2-phenylethyl)sulfamoyl]carbamate
CID 114464098
propan-2-yl N-[[2-(aminomethyl)phenyl]methylsulfamoyl]carbamate
CID 114464725
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl N-(phenacylsulfamoyl)carbamate
CID 114463715
propylsulfamoyl N-benzylcarbamate
CID 90890692
propan-2-yl N-[(2-bromophenyl)methylsulfamoyl]carbamate
CID 114463811
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate?
The IUPAC name of ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate (CID 10758791) is ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate.
What is the SMILES notation for ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate?
The canonical SMILES for ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate is CCOC(=O)[C@H](C)OC(=O)NS(=O)(=O)NCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate?
The InChIKey is LKYPGIOXESZPQI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-3-20-12(16)10(2)21-13(17)15-22(18,19)14-9-11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3,(H,15,17)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate?
ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate has a molecular weight of 330.36 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate is sourced from PubChem (CID 10758791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).