[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate

C20H23NO6 — CID 9061428

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)Cc2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H23NO6/c1-13(27-19(23)11-14-4-7-16(22)8-5-14)20(24)21-12-15-6-9-17(25-2)18(10-15)26-3/h4-10,13,22H,11-12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyZMUZGHXFODBUIE-ZDUSSCGKSA-N
MW373.41 g/mol
LogP2.20
Rot. Bonds8

About [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate (PubChem CID 9061428) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
PubChem CID9061428
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)Cc2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H23NO6/c1-13(27-19(23)11-14-4-7-16(22)8-5-14)20(24)21-12-15-6-9-17(25-2)18(10-15)26-3/h4-10,13,22H,11-12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyZMUZGHXFODBUIE-ZDUSSCGKSA-N
XLogP2.20
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741017
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423168
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667212

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate (CID 9061428) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate is COc1ccc(CNC(=O)[C@H](C)OC(=O)Cc2ccc(O)cc2)cc1OC.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is ZMUZGHXFODBUIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13(27-19(23)11-14-4-7-16(22)8-5-14)20(24)21-12-15-6-9-17(25-2)18(10-15)26-3/h4-10,13,22H,11-12H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 373.41 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 9061428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).