[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

C19H21NO3 — CID 2534576

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C19H21NO3/c1-12-8-10-16(11-9-12)20-18(21)15(4)23-19(22)17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyFZHBMPAYXIUXQG-HNNXBMFYSA-N
MW311.38 g/mol
LogP3.80
Rot. Bonds4

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (PubChem CID 2534576) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
PubChem CID2534576
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C19H21NO3/c1-12-8-10-16(11-9-12)20-18(21)15(4)23-19(22)17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyFZHBMPAYXIUXQG-HNNXBMFYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765177
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765209
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 3557338
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 2651761
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (CID 2534576) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(C)c2C)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The InChIKey is FZHBMPAYXIUXQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-8-10-16(11-9-12)20-18(21)15(4)23-19(22)17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2534576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).