[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate

C13H13Cl2FN2O4 — CID 8651413

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(C)[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H13Cl2FN2O4/c1-5(2)10(11(19)18-13(17)21)22-12(20)6-3-9(16)8(15)4-7(6)14/h3-5,10H,1-2H3,(H3,17,18,19,21)/t10-/m0/s1
InChIKeyQELGZUJHCUWCDL-JTQLQIEISA-N
MW351.16 g/mol
LogP2.51
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8651413) has the molecular formula C13H13Cl2FN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8651413
Molecular FormulaC13H13Cl2FN2O4
Molecular Weight351.16 g/mol
Exact Mass350.02
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(C)[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H13Cl2FN2O4/c1-5(2)10(11(19)18-13(17)21)22-12(20)6-3-9(16)8(15)4-7(6)14/h3-5,10H,1-2H3,(H3,17,18,19,21)/t10-/m0/s1
InChIKeyQELGZUJHCUWCDL-JTQLQIEISA-N
XLogP2.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976325
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789289
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009588
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8651413) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate is CC(C)[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is QELGZUJHCUWCDL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13Cl2FN2O4/c1-5(2)10(11(19)18-13(17)21)22-12(20)6-3-9(16)8(15)4-7(6)14/h3-5,10H,1-2H3,(H3,17,18,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 351.16 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8651413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).