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

C14H19N3O6S — CID 7740648

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
SMILESCC(C)[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)NC(N)=O
InChIInChI=1S/C14H19N3O6S/c1-8(2)11(12(18)16-14(15)20)23-13(19)9-6-4-5-7-10(9)17-24(3,21)22/h4-8,11,17H,1-3H3,(H3,15,16,18,20)/t11-/m1/s1
InChIKeyOCTNALSGINCAGT-LLVKDONJSA-N
MW357.39 g/mol
LogP0.43
Rot. Bonds6

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

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate (PubChem CID 7740648) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
PubChem CID7740648
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
SMILESCC(C)[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)NC(N)=O
InChIInChI=1S/C14H19N3O6S/c1-8(2)11(12(18)16-14(15)20)23-13(19)9-6-4-5-7-10(9)17-24(3,21)22/h4-8,11,17H,1-3H3,(H3,15,16,18,20)/t11-/m1/s1
InChIKeyOCTNALSGINCAGT-LLVKDONJSA-N
XLogP0.43
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 16797488
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 40938318
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927187
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(methanesulfonamido)benzoate
CID 46646668
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1H-indole-3-carboxylate
CID 8606926
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740719
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976325
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate
CID 16519183

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate (CID 7740648) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate is CC(C)[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate?
The InChIKey is OCTNALSGINCAGT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-8(2)11(12(18)16-14(15)20)23-13(19)9-6-4-5-7-10(9)17-24(3,21)22/h4-8,11,17H,1-3H3,(H3,15,16,18,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate has a molecular weight of 357.39 g/mol, XLogP of 0.43, 6 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] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 7740648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).