2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid

C17H19NO7 — CID 87462783

IUPAC2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
SMILESCC(NC(Cc1ccc(O)c(O)c1O)C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C17H19NO7/c1-8(11-7-10(19)3-5-13(11)20)18-12(17(24)25)6-9-2-4-14(21)16(23)15(9)22/h2-5,7-8,12,18-23H,6H2,1H3,(H,24,25)
InChIKeyDCILRPMXHHHSJJ-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.56
Rot. Bonds6

About 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid

2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid (PubChem CID 87462783) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
PubChem CID87462783
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
SMILESCC(NC(Cc1ccc(O)c(O)c1O)C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C17H19NO7/c1-8(11-7-10(19)3-5-13(11)20)18-12(17(24)25)6-9-2-4-14(21)16(23)15(9)22/h2-5,7-8,12,18-23H,6H2,1H3,(H,24,25)
InChIKeyDCILRPMXHHHSJJ-UHFFFAOYSA-N
XLogP1.56
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 51.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid?
The IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid (CID 87462783) is 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid is CC(NC(Cc1ccc(O)c(O)c1O)C(=O)O)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid?
The InChIKey is DCILRPMXHHHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-8(11-7-10(19)3-5-13(11)20)18-12(17(24)25)6-9-2-4-14(21)16(23)15(9)22/h2-5,7-8,12,18-23H,6H2,1H3,(H,24,25).
What are the key properties of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid?
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid has a molecular weight of 349.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid is sourced from PubChem (CID 87462783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).