[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

C17H15Cl2N3O4 — CID 2527012

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O4/c1-9(15(23)22-14-7-4-11(18)8-13(14)19)26-16(24)10-2-5-12(6-3-10)21-17(20)25/h2-9H,1H3,(H,22,23)(H3,20,21,25)/t9-/m0/s1
InChIKeyDPFWUUCJEWNKSC-VIFPVBQESA-N
MW396.23 g/mol
LogP3.67
Rot. Bonds5

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate (PubChem CID 2527012) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
PubChem CID2527012
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O4/c1-9(15(23)22-14-7-4-11(18)8-13(14)19)26-16(24)10-2-5-12(6-3-10)21-17(20)25/h2-9H,1H3,(H,22,23)(H3,20,21,25)/t9-/m0/s1
InChIKeyDPFWUUCJEWNKSC-VIFPVBQESA-N
XLogP3.67
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 46793533
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate (CID 2527012) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate is C[C@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The InChIKey is DPFWUUCJEWNKSC-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-9(15(23)22-14-7-4-11(18)8-13(14)19)26-16(24)10-2-5-12(6-3-10)21-17(20)25/h2-9H,1H3,(H,22,23)(H3,20,21,25)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate has a molecular weight of 396.23 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2527012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).