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

C22H23NO6 — CID 9325873

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C22H23NO6/c1-4-20(25)16-8-10-19(11-9-16)28-13-21(26)29-15(3)22(27)23-18-7-5-6-17(12-18)14(2)24/h5-12,15H,4,13H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyKZDFZNNBVULMOQ-HNNXBMFYSA-N
MW397.43 g/mol
LogP3.43
Rot. Bonds9

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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 9325873) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID9325873
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C22H23NO6/c1-4-20(25)16-8-10-19(11-9-16)28-13-21(26)29-15(3)22(27)23-18-7-5-6-17(12-18)14(2)24/h5-12,15H,4,13H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyKZDFZNNBVULMOQ-HNNXBMFYSA-N
XLogP3.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7902922
[(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-(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
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 9325873) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is KZDFZNNBVULMOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-4-20(25)16-8-10-19(11-9-16)28-13-21(26)29-15(3)22(27)23-18-7-5-6-17(12-18)14(2)24/h5-12,15H,4,13H2,1-3H3,(H,23,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 397.43 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 9325873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).