6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid

C15H23NO5 — CID 12857128

IUPAC6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid
SMILESCC(CCCCC(=O)O)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO5/c1-10(4-2-3-5-15(20)21)16-9-14(19)11-6-7-12(17)13(18)8-11/h6-8,10,14,16-19H,2-5,9H2,1H3,(H,20,21)
InChIKeySZNNLLQGFHHGFD-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.75
Rot. Bonds9

About 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid

6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid (PubChem CID 12857128) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid.

Molecular Properties

Compound Name6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid
PubChem CID12857128
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid
SMILESCC(CCCCC(=O)O)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO5/c1-10(4-2-3-5-15(20)21)16-9-14(19)11-6-7-12(17)13(18)8-11/h6-8,10,14,16-19H,2-5,9H2,1H3,(H,20,21)
InChIKeySZNNLLQGFHHGFD-UHFFFAOYSA-N
XLogP1.75
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid?
The IUPAC name of 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid (CID 12857128) is 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid.
What is the SMILES notation for 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid?
The canonical SMILES for 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid is CC(CCCCC(=O)O)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid?
The InChIKey is SZNNLLQGFHHGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-10(4-2-3-5-15(20)21)16-9-14(19)11-6-7-12(17)13(18)8-11/h6-8,10,14,16-19H,2-5,9H2,1H3,(H,20,21).
What are the key properties of 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid?
6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid has a molecular weight of 297.35 g/mol, XLogP of 1.75, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]heptanoic acid is sourced from PubChem (CID 12857128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).