[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

C19H16N2O4 — CID 7802971

IUPAC[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H16N2O4/c1-13(25-19(23)17-11-4-5-12-21(17)24)18(22)20-16-10-6-8-14-7-2-3-9-15(14)16/h2-13H,1H3,(H,20,22)/t13-/m0/s1
InChIKeyHVWREMRYKQCWNA-ZDUSSCGKSA-N
MW336.35 g/mol
LogP2.66
Rot. Bonds4

About [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7802971) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7802971
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H16N2O4/c1-13(25-19(23)17-11-4-5-12-21(17)24)18(22)20-16-10-6-8-14-7-2-3-9-15(14)16/h2-13H,1H3,(H,20,22)/t13-/m0/s1
InChIKeyHVWREMRYKQCWNA-ZDUSSCGKSA-N
XLogP2.66
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774223
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802880
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975011
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802969
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864190
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949860
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751731
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751729

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7802971) is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is HVWREMRYKQCWNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13(25-19(23)17-11-4-5-12-21(17)24)18(22)20-16-10-6-8-14-7-2-3-9-15(14)16/h2-13H,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7802971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).