[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate

C21H22N2O6 — CID 7902922

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)COc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)16-5-4-6-19(11-16)28-12-20(26)29-14(2)21(27)23-18-9-7-17(8-10-18)22-15(3)25/h4-11,14H,12H2,1-3H3,(H,22,25)(H,23,27)/t14-/m1/s1
InChIKeyRQRMDCGFHGTAGI-CQSZACIVSA-N
MW398.42 g/mol
LogP2.80
Rot. Bonds8

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate (PubChem CID 7902922) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
PubChem CID7902922
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)COc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)16-5-4-6-19(11-16)28-12-20(26)29-14(2)21(27)23-18-9-7-17(8-10-18)22-15(3)25/h4-11,14H,12H2,1-3H3,(H,22,25)(H,23,27)/t14-/m1/s1
InChIKeyRQRMDCGFHGTAGI-CQSZACIVSA-N
XLogP2.80
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7903020
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821299
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8526227
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
N-(4-acetamidophenyl)-2-(3-acetylphenoxy)acetamide
CID 2627260
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8735606
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8849887
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8735586

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate (CID 7902922) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)COc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate?
The InChIKey is RQRMDCGFHGTAGI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(24)16-5-4-6-19(11-16)28-12-20(26)29-14(2)21(27)23-18-9-7-17(8-10-18)22-15(3)25/h4-11,14H,12H2,1-3H3,(H,22,25)(H,23,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate has a molecular weight of 398.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 7902922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).