[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate

C16H23N3O6S — CID 7536967

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C16H23N3O6S/c1-4-8-18-26(23,24)12-7-5-6-11(9-12)15(21)25-13(10(2)3)14(20)19-16(17)22/h5-7,9-10,13,18H,4,8H2,1-3H3,(H3,17,19,20,22)/t13-/m1/s1
InChIKeyOWIKXNNVWDWUOI-CYBMUJFWSA-N
MW385.44 g/mol
LogP0.75
Rot. Bonds8

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate (PubChem CID 7536967) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
PubChem CID7536967
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C16H23N3O6S/c1-4-8-18-26(23,24)12-7-5-6-11(9-12)15(21)25-13(10(2)3)14(20)19-16(17)22/h5-7,9-10,13,18H,4,8H2,1-3H3,(H3,17,19,20,22)/t13-/m1/s1
InChIKeyOWIKXNNVWDWUOI-CYBMUJFWSA-N
XLogP0.75
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55567972
3-(propylsulfamoyl)benzoic acid
CID 2442822
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(propylsulfamoyl)benzoate
CID 18226146
methyl 3-[[3-(propylsulfamoyl)benzoyl]amino]benzoate
CID 109061963
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536992
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 46816794
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate (CID 7536967) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate is CCCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate?
The InChIKey is OWIKXNNVWDWUOI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-4-8-18-26(23,24)12-7-5-6-11(9-12)15(21)25-13(10(2)3)14(20)19-16(17)22/h5-7,9-10,13,18H,4,8H2,1-3H3,(H3,17,19,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate has a molecular weight of 385.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate is sourced from PubChem (CID 7536967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).