[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C19H19ClN2O4 — CID 8510730

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-10-9-11(2)21-17(20)16(10)19(25)26-13(4)18(24)22-15-7-5-14(6-8-15)12(3)23/h5-9,13H,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyLCQIYGRJHKZGIH-ZDUSSCGKSA-N
MW374.82 g/mol
LogP3.74
Rot. Bonds5

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510730) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510730
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-10-9-11(2)21-17(20)16(10)19(25)26-13(4)18(24)22-15-7-5-14(6-8-15)12(3)23/h5-9,13H,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyLCQIYGRJHKZGIH-ZDUSSCGKSA-N
XLogP3.74
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511328
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511113
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511460
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510927
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021503
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565729

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510730) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is LCQIYGRJHKZGIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-10-9-11(2)21-17(20)16(10)19(25)26-13(4)18(24)22-15-7-5-14(6-8-15)12(3)23/h5-9,13H,1-4H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).