[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

C22H25NO7 — CID 7706284

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC
InChIInChI=1S/C22H25NO7/c1-13(24)16-7-6-8-17(12-16)23-22(26)14(2)30-20(25)11-15-9-18(27-3)21(29-5)19(10-15)28-4/h6-10,12,14H,11H2,1-5H3,(H,23,26)/t14-/m0/s1
InChIKeySDCHGQQEANCTAH-AWEZNQCLSA-N
MW415.44 g/mol
LogP3.03
Rot. Bonds9

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 7706284) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID7706284
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC
InChIInChI=1S/C22H25NO7/c1-13(24)16-7-6-8-17(12-16)23-22(26)14(2)30-20(25)11-15-9-18(27-3)21(29-5)19(10-15)28-4/h6-10,12,14H,11H2,1-5H3,(H,23,26)/t14-/m0/s1
InChIKeySDCHGQQEANCTAH-AWEZNQCLSA-N
XLogP3.03
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
N-(3-acetylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2406485
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750150
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 7828500
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013723
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4831116

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 7706284) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is SDCHGQQEANCTAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25NO7/c1-13(24)16-7-6-8-17(12-16)23-22(26)14(2)30-20(25)11-15-9-18(27-3)21(29-5)19(10-15)28-4/h6-10,12,14H,11H2,1-5H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 415.44 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 7706284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).