[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate

C13H14Cl2N2O4 — CID 7873069

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
SMILESCC(C)[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H14Cl2N2O4/c1-6(2)10(11(18)17-13(16)20)21-12(19)8-4-3-7(14)5-9(8)15/h3-6,10H,1-2H3,(H3,16,17,18,20)/t10-/m1/s1
InChIKeyUVNFMNGGUXXVMQ-SNVBAGLBSA-N
MW333.17 g/mol
LogP2.37
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate (PubChem CID 7873069) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
PubChem CID7873069
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
SMILESCC(C)[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H14Cl2N2O4/c1-6(2)10(11(18)17-13(16)20)21-12(19)8-4-3-7(14)5-9(8)15/h3-6,10H,1-2H3,(H3,16,17,18,20)/t10-/m1/s1
InChIKeyUVNFMNGGUXXVMQ-SNVBAGLBSA-N
XLogP2.37
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789289
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555518
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009588
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525701
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976325

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate (CID 7873069) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate is CC(C)[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is UVNFMNGGUXXVMQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-6(2)10(11(18)17-13(16)20)21-12(19)8-4-3-7(14)5-9(8)15/h3-6,10H,1-2H3,(H3,16,17,18,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 333.17 g/mol, XLogP of 2.37, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 7873069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).