[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate

C22H27NO3 — CID 7773023

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-5-16(3)21(18-9-7-6-8-10-18)22(25)26-14-20(24)23-19-13-15(2)11-12-17(19)4/h6-13,16,21H,5,14H2,1-4H3,(H,23,24)/t16-,21+/m1/s1
InChIKeyLQTMVKRZFYNRLX-IERDGZPVSA-N
MW353.46 g/mol
LogP4.62
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate (PubChem CID 7773023) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
PubChem CID7773023
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-5-16(3)21(18-9-7-6-8-10-18)22(25)26-14-20(24)23-19-13-15(2)11-12-17(19)4/h6-13,16,21H,5,14H2,1-4H3,(H,23,24)/t16-,21+/m1/s1
InChIKeyLQTMVKRZFYNRLX-IERDGZPVSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772946
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
[2-(2-chloroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772957
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833735
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(2-cyanoanilino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772960
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772689
[2-(carbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772578
[2-oxo-2-(phenylcarbamoylamino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 8970656
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46629703

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate (CID 7773023) is [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate is CC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The InChIKey is LQTMVKRZFYNRLX-IERDGZPVSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-16(3)21(18-9-7-6-8-10-18)22(25)26-14-20(24)23-19-13-15(2)11-12-17(19)4/h6-13,16,21H,5,14H2,1-4H3,(H,23,24)/t16-,21+/m1/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate has a molecular weight of 353.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7773023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).