[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

C17H15F2N3O4 — CID 8570517

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2N3O4/c1-9(15(23)21-12-5-6-13(18)14(19)8-12)26-16(24)10-3-2-4-11(7-10)22-17(20)25/h2-9H,1H3,(H,21,23)(H3,20,22,25)/t9-/m0/s1
InChIKeyCLZTWZVWVFZCDM-VIFPVBQESA-N
MW363.32 g/mol
LogP2.64
Rot. Bonds5

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (PubChem CID 8570517) has the molecular formula C17H15F2N3O4 and a molecular weight of 363.32 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
PubChem CID8570517
Molecular FormulaC17H15F2N3O4
Molecular Weight363.32 g/mol
Exact Mass363.10
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2N3O4/c1-9(15(23)21-12-5-6-13(18)14(19)8-12)26-16(24)10-3-2-4-11(7-10)22-17(20)25/h2-9H,1H3,(H,21,23)(H3,20,22,25)/t9-/m0/s1
InChIKeyCLZTWZVWVFZCDM-VIFPVBQESA-N
XLogP2.64
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728433
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8603057
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570416
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (CID 8570517) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is C[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The InChIKey is CLZTWZVWVFZCDM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F2N3O4/c1-9(15(23)21-12-5-6-13(18)14(19)8-12)26-16(24)10-3-2-4-11(7-10)22-17(20)25/h2-9H,1H3,(H,21,23)(H3,20,22,25)/t9-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate has a molecular weight of 363.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8570517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).