5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid

C13H17NO6 — CID 171897848

IUPAC5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H17NO6/c1-2-20-11(16)6-10(15)12(17)8-4-3-7(14)5-9(8)13(18)19/h3-5,10,12,15,17H,2,6,14H2,1H3,(H,18,19)
InChIKeyWTACOEKGYPYYDU-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.31
Rot. Bonds6

About 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid

5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid (PubChem CID 171897848) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
PubChem CID171897848
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H17NO6/c1-2-20-11(16)6-10(15)12(17)8-4-3-7(14)5-9(8)13(18)19/h3-5,10,12,15,17H,2,6,14H2,1H3,(H,18,19)
InChIKeyWTACOEKGYPYYDU-UHFFFAOYSA-N
XLogP0.31
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The IUPAC name of 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid (CID 171897848) is 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The canonical SMILES for 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid is CCOC(=O)CC(O)C(O)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The InChIKey is WTACOEKGYPYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-2-20-11(16)6-10(15)12(17)8-4-3-7(14)5-9(8)13(18)19/h3-5,10,12,15,17H,2,6,14H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid is sourced from PubChem (CID 171897848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).