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

C14H18N2O5S — CID 11927187

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESCC(C)[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)NC(N)=O
InChIInChI=1S/C14H18N2O5S/c1-8(2)11(12(17)16-14(15)19)21-13(18)9-6-4-5-7-10(9)22(3)20/h4-8,11H,1-3H3,(H3,15,16,17,19)/t11-,22+/m1/s1
InChIKeyFDSHYAPNJAPVOJ-XFNZEKPQSA-N
MW326.37 g/mol
LogP0.80
Rot. Bonds5

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

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927187) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927187
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESCC(C)[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)NC(N)=O
InChIInChI=1S/C14H18N2O5S/c1-8(2)11(12(17)16-14(15)19)21-13(18)9-6-4-5-7-10(9)22(3)20/h4-8,11H,1-3H3,(H3,15,16,17,19)/t11-,22+/m1/s1
InChIKeyFDSHYAPNJAPVOJ-XFNZEKPQSA-N
XLogP0.80
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
[(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
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927333
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927055
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927150
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate (CID 11927187) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate is CC(C)[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is FDSHYAPNJAPVOJ-XFNZEKPQSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-8(2)11(12(17)16-14(15)19)21-13(18)9-6-4-5-7-10(9)22(3)20/h4-8,11H,1-3H3,(H3,15,16,17,19)/t11-,22+/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 326.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).