2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

C24H25NO11 — CID 157283919

IUPAC2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
SMILESO=C(NCCc1ccc(O)c(O)c1)C(O)c1ccc(O)c(O)c1.O=C(O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO6.C8H8O5/c18-11-3-1-9(7-13(11)20)5-6-17-16(23)15(22)10-2-4-12(19)14(21)8-10;9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-4,7-8,15,18-22H,5-6H2,(H,17,23);1-3,7,9-11H,(H,12,13)
InChIKeyAZZQMUIGRQGZRU-UHFFFAOYSA-N
MW503.46 g/mol
LogP1.12
Rot. Bonds7

About 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid (PubChem CID 157283919) has the molecular formula C24H25NO11 and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
PubChem CID157283919
Molecular FormulaC24H25NO11
Molecular Weight503.46 g/mol
Exact Mass503.14
IUPAC Name2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
SMILESO=C(NCCc1ccc(O)c(O)c1)C(O)c1ccc(O)c(O)c1.O=C(O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO6.C8H8O5/c18-11-3-1-9(7-13(11)20)5-6-17-16(23)15(22)10-2-4-12(19)14(21)8-10;9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-4,7-8,15,18-22H,5-6H2,(H,17,23);1-3,7,9-11H,(H,12,13)
InChIKeyAZZQMUIGRQGZRU-UHFFFAOYSA-N
XLogP1.12
TPSA228.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 51.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
(2S)-2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(4-phenylphenyl)acetamide
CID 69017627
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4043890
2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide
CID 139641554
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69018228
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
3-(3,4-dihydroxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 112529616
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid (CID 157283919) is 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid is O=C(NCCc1ccc(O)c(O)c1)C(O)c1ccc(O)c(O)c1.O=C(O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid?
The InChIKey is AZZQMUIGRQGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6.C8H8O5/c18-11-3-1-9(7-13(11)20)5-6-17-16(23)15(22)10-2-4-12(19)14(21)8-10;9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-4,7-8,15,18-22H,5-6H2,(H,17,23);1-3,7,9-11H,(H,12,13).
What are the key properties of 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid?
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid has a molecular weight of 503.46 g/mol, XLogP of 1.12, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 157283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).