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

C21H23ClN2O4 — CID 8511460

IUPAC[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-5-6-17(25)24-16-9-7-15(8-10-16)19(26)14(4)28-21(27)18-12(2)11-13(3)23-20(18)22/h7-11,14H,5-6H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyRIMHFGUWQFIWQS-AWEZNQCLSA-N
MW402.88 g/mol
LogP4.52
Rot. Bonds7

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

[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511460) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511460
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-5-6-17(25)24-16-9-7-15(8-10-16)19(26)14(4)28-21(27)18-12(2)11-13(3)23-20(18)22/h7-11,14H,5-6H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyRIMHFGUWQFIWQS-AWEZNQCLSA-N
XLogP4.52
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.52
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-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510730
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511019
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 27626332
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510814
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511328
[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16565917
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511113
[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate
CID 43018051
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510607
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510927

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511460) is [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)cc(C)nc2Cl)cc1.
What is the InChIKey of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is RIMHFGUWQFIWQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-5-6-17(25)24-16-9-7-15(8-10-16)19(26)14(4)28-21(27)18-12(2)11-13(3)23-20(18)22/h7-11,14H,5-6H2,1-4H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).