[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate

C16H22N2O7S — CID 8954841

IUPAC[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NC(=O)OC)cc1
InChIInChI=1S/C16H22N2O7S/c1-5-10(2)18-26(22,23)13-8-6-12(7-9-13)15(20)25-11(3)14(19)17-16(21)24-4/h6-11,18H,5H2,1-4H3,(H,17,19,21)/t10-,11+/m0/s1
InChIKeyHWAQJAOVTPVBDC-WDEREUQCSA-N
MW386.43 g/mol
LogP1.19
Rot. Bonds7

About [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate (PubChem CID 8954841) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
PubChem CID8954841
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NC(=O)OC)cc1
InChIInChI=1S/C16H22N2O7S/c1-5-10(2)18-26(22,23)13-8-6-12(7-9-13)15(20)25-11(3)14(19)17-16(21)24-4/h6-11,18H,5H2,1-4H3,(H,17,19,21)/t10-,11+/m0/s1
InChIKeyHWAQJAOVTPVBDC-WDEREUQCSA-N
XLogP1.19
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954891
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954900
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951876
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954860
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954915
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46793607
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate (CID 8954841) is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate is CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NC(=O)OC)cc1.
What is the InChIKey of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The InChIKey is HWAQJAOVTPVBDC-WDEREUQCSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-5-10(2)18-26(22,23)13-8-6-12(7-9-13)15(20)25-11(3)14(19)17-16(21)24-4/h6-11,18H,5H2,1-4H3,(H,17,19,21)/t10-,11+/m0/s1.
What are the key properties of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 8954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).