[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

C17H16ClN3O4 — CID 27343027

IUPAC[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
SMILESC[C@@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O4/c1-10(15(22)21-14-5-3-2-4-13(14)18)25-16(23)11-6-8-12(9-7-11)20-17(19)24/h2-10H,1H3,(H,21,22)(H3,19,20,24)/t10-/m1/s1
InChIKeyKHFUVKFLLCLXOC-SNVBAGLBSA-N
MW361.79 g/mol
LogP3.01
Rot. Bonds5

About [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate (PubChem CID 27343027) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
PubChem CID27343027
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
SMILESC[C@@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O4/c1-10(15(22)21-14-5-3-2-4-13(14)18)25-16(23)11-6-8-12(9-7-11)20-17(19)24/h2-10H,1H3,(H,21,22)(H3,19,20,24)/t10-/m1/s1
InChIKeyKHFUVKFLLCLXOC-SNVBAGLBSA-N
XLogP3.01
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 27965444
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570416
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 18149708
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738170
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738169
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate (CID 27343027) is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate is C[C@@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The InChIKey is KHFUVKFLLCLXOC-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-10(15(22)21-14-5-3-2-4-13(14)18)25-16(23)11-6-8-12(9-7-11)20-17(19)24/h2-10H,1H3,(H,21,22)(H3,19,20,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate has a molecular weight of 361.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 27343027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).