[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate

C15H14F6N2O4 — CID 7796157

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(C)[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC(N)=O
InChIInChI=1S/C15H14F6N2O4/c1-6(2)10(11(24)23-13(22)26)27-12(25)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6,10H,1-2H3,(H3,22,23,24,26)/t10-/m1/s1
InChIKeyJBTPBAOTHKLBNN-SNVBAGLBSA-N
MW400.28 g/mol
LogP3.10
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 7796157) has the molecular formula C15H14F6N2O4 and a molecular weight of 400.28 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID7796157
Molecular FormulaC15H14F6N2O4
Molecular Weight400.28 g/mol
Exact Mass400.09
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(C)[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC(N)=O
InChIInChI=1S/C15H14F6N2O4/c1-6(2)10(11(24)23-13(22)26)27-12(25)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6,10H,1-2H3,(H3,22,23,24,26)/t10-/m1/s1
InChIKeyJBTPBAOTHKLBNN-SNVBAGLBSA-N
XLogP3.10
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696945
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 7755225
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213954
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647035
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
CID 7536967

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate (CID 7796157) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate is CC(C)[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is JBTPBAOTHKLBNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14F6N2O4/c1-6(2)10(11(24)23-13(22)26)27-12(25)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6,10H,1-2H3,(H3,22,23,24,26)/t10-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 400.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 7796157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).