[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate

C16H22N2O7S — CID 8988485

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H22N2O7S/c1-10(13(19)17-15(21)24-5)25-14(20)11-7-6-8-12(9-11)26(22,23)18-16(2,3)4/h6-10,18H,1-5H3,(H,17,19,21)/t10-/m0/s1
InChIKeyHZJOQNZKXAVXEP-JTQLQIEISA-N
MW386.43 g/mol
LogP1.19
Rot. Bonds5

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (PubChem CID 8988485) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
PubChem CID8988485
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H22N2O7S/c1-10(13(19)17-15(21)24-5)25-14(20)11-7-6-8-12(9-11)26(22,23)18-16(2,3)4/h6-10,18H,1-5H3,(H,17,19,21)/t10-/m0/s1
InChIKeyHZJOQNZKXAVXEP-JTQLQIEISA-N
XLogP1.19
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
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

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988487
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988493
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975428
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975429
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951876

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (CID 8988485) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate is COC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The InChIKey is HZJOQNZKXAVXEP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-10(13(19)17-15(21)24-5)25-14(20)11-7-6-8-12(9-11)26(22,23)18-16(2,3)4/h6-10,18H,1-5H3,(H,17,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate has a molecular weight of 386.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 8988485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).