[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate

C19H21NO4 — CID 2594631

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(C)c2)cc1
InChIInChI=1S/C19H21NO4/c1-13-7-9-16(10-8-13)20-19(22)15(3)24-18(21)12-23-17-6-4-5-14(2)11-17/h4-11,15H,12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyUJIOCWPMHAZPRF-HNNXBMFYSA-N
MW327.38 g/mol
LogP3.25
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate (PubChem CID 2594631) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
PubChem CID2594631
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(C)c2)cc1
InChIInChI=1S/C19H21NO4/c1-13-7-9-16(10-8-13)20-19(22)15(3)24-18(21)12-23-17-6-4-5-14(2)11-17/h4-11,15H,12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyUJIOCWPMHAZPRF-HNNXBMFYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912460
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7902922
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910633
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 2593227
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 42901482
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821299
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate (CID 2594631) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(C)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate?
The InChIKey is UJIOCWPMHAZPRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-7-9-16(10-8-13)20-19(22)15(3)24-18(21)12-23-17-6-4-5-14(2)11-17/h4-11,15H,12H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 327.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 2594631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).