[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C16H15N3O5 — CID 8792159

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H15N3O5/c1-10(24-16(22)12-6-8-19(23)9-7-12)15(21)18-13-4-2-11(3-5-13)14(17)20/h2-10H,1H3,(H2,17,20)(H,18,21)/t10-/m0/s1
InChIKeyGFPUHRQCNWVQGL-JTQLQIEISA-N
MW329.31 g/mol
LogP0.60
Rot. Bonds5

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8792159) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8792159
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H15N3O5/c1-10(24-16(22)12-6-8-19(23)9-7-12)15(21)18-13-4-2-11(3-5-13)14(17)20/h2-10H,1H3,(H2,17,20)(H,18,21)/t10-/m0/s1
InChIKeyGFPUHRQCNWVQGL-JTQLQIEISA-N
XLogP0.60
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833960
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210477
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-cyclohexylbenzoate
CID 8538539
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8792159) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is C[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is GFPUHRQCNWVQGL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10(24-16(22)12-6-8-19(23)9-7-12)15(21)18-13-4-2-11(3-5-13)14(17)20/h2-10H,1H3,(H2,17,20)(H,18,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8792159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).