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

C21H23NO5 — CID 7855094

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H23NO5/c1-4-19(23)16-8-10-18(11-9-16)26-13-20(24)27-15(3)21(25)22-17-7-5-6-14(2)12-17/h5-12,15H,4,13H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyUKZAWJXSJIACSA-HNNXBMFYSA-N
MW369.42 g/mol
LogP3.54
Rot. Bonds8

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

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 7855094) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID7855094
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H23NO5/c1-4-19(23)16-8-10-18(11-9-16)26-13-20(24)27-15(3)21(25)22-17-7-5-6-14(2)12-17/h5-12,15H,4,13H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyUKZAWJXSJIACSA-HNNXBMFYSA-N
XLogP3.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
(2S)-N-(3-methylphenyl)-2-(4-propanoylphenoxy)propanamide
CID 7788153
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855072
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 16534700
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526101
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417200

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 7855094) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is UKZAWJXSJIACSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-19(23)16-8-10-18(11-9-16)26-13-20(24)27-15(3)21(25)22-17-7-5-6-14(2)12-17/h5-12,15H,4,13H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 369.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7855094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).