3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid

C12H15NO6 — CID 171866557

IUPAC3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
SMILESCCOC(=O)C(O)C(O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-2-19-12(18)10(15)9(14)8-6(11(16)17)4-3-5-7(8)13/h3-5,9-10,14-15H,2,13H2,1H3,(H,16,17)
InChIKeySJTAORRAEXHGTN-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.08
Rot. Bonds5

About 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid

3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid (PubChem CID 171866557) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
PubChem CID171866557
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
SMILESCCOC(=O)C(O)C(O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-2-19-12(18)10(15)9(14)8-6(11(16)17)4-3-5-7(8)13/h3-5,9-10,14-15H,2,13H2,1H3,(H,16,17)
InChIKeySJTAORRAEXHGTN-UHFFFAOYSA-N
XLogP-0.08
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
The IUPAC name of 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid (CID 171866557) is 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
The canonical SMILES for 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid is CCOC(=O)C(O)C(O)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
The InChIKey is SJTAORRAEXHGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-19-12(18)10(15)9(14)8-6(11(16)17)4-3-5-7(8)13/h3-5,9-10,14-15H,2,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid has a molecular weight of 269.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid is sourced from PubChem (CID 171866557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).