[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate

C18H19NO4 — CID 40812442

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1ccccc1O
InChIInChI=1S/C18H19NO4/c1-11-7-6-8-12(2)16(11)19-17(21)13(3)23-18(22)14-9-4-5-10-15(14)20/h4-10,13,20H,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyCVQDROJQIJSMQL-ZDUSSCGKSA-N
MW313.35 g/mol
LogP3.19
Rot. Bonds4

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 40812442) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID40812442
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1ccccc1O
InChIInChI=1S/C18H19NO4/c1-11-7-6-8-12(2)16(11)19-17(21)13(3)23-18(22)14-9-4-5-10-15(14)20/h4-10,13,20H,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyCVQDROJQIJSMQL-ZDUSSCGKSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307958
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55423114
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384720
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7797906
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568140
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 40812442) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate is Cc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1ccccc1O.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is CVQDROJQIJSMQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-7-6-8-12(2)16(11)19-17(21)13(3)23-18(22)14-9-4-5-10-15(14)20/h4-10,13,20H,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate has a molecular weight of 313.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 40812442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).