methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate

C20H23NO5 — CID 171042121

IUPACmethyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1ccc(O)cc1)c1c(C)cccc1CO
InChIInChI=1S/C20H23NO5/c1-13-5-4-6-16(12-22)19(13)21(14(2)20(25)26-3)18(24)11-15-7-9-17(23)10-8-15/h4-10,14,22-23H,11-12H2,1-3H3
InChIKeyZBKQJEOMHPTWEH-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.33
Rot. Bonds6

About methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate

methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate (PubChem CID 171042121) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate
PubChem CID171042121
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1ccc(O)cc1)c1c(C)cccc1CO
InChIInChI=1S/C20H23NO5/c1-13-5-4-6-16(12-22)19(13)21(14(2)20(25)26-3)18(24)11-15-7-9-17(23)10-8-15/h4-10,14,22-23H,11-12H2,1-3H3
InChIKeyZBKQJEOMHPTWEH-UHFFFAOYSA-N
XLogP2.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 76543038
Tyrosine-4'-dimethylaminophenylalanine
CID 130299
methyl (2S)-2-anilino-3-(4-hydroxyphenyl)propanoate
CID 45378434
3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid
CID 69425646
methyl (2S)-2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 57493569
Ethyl 4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-1-phenyl-2,5-dihydro-1h-pyrrole-3-carboxylate
CID 138403004
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate
CID 138976360
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672059
N-[2-(Hydroxymethyl)-6-methylphenyl]-N-(2-phenylacetyl)alanine methyl ester
CID 13751498
N-[2-(Hydroxymethyl)-6-methylphenyl]-N-(phenylacetyl)alanine
CID 171042119
Methyl N-(3-hydroxy-2,6-dimethylphenyl)-N-(phenylacetyl)alaninate
CID 171042122
2-[(1-Carboxyethyl)(phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid
CID 171042124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate?
The IUPAC name of methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate (CID 171042121) is methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate.
What is the SMILES notation for methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate?
The canonical SMILES for methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate is COC(=O)C(C)N(C(=O)Cc1ccc(O)cc1)c1c(C)cccc1CO.
What is the InChIKey of methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate?
The InChIKey is ZBKQJEOMHPTWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13-5-4-6-16(12-22)19(13)21(14(2)20(25)26-3)18(24)11-15-7-9-17(23)10-8-15/h4-10,14,22-23H,11-12H2,1-3H3.
What are the key properties of methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate?
methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate has a molecular weight of 357.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)acetyl]-6-methylanilino]propanoate is sourced from PubChem (CID 171042121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).