4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid

C13H17NO7 — CID 171900112

IUPAC4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1C(O)C(O)CC(N)=O
InChIInChI=1S/C13H17NO7/c1-20-8-3-6(13(18)19)4-9(21-2)11(8)12(17)7(15)5-10(14)16/h3-4,7,12,15,17H,5H2,1-2H3,(H2,14,16)(H,18,19)
InChIKeyWUYILNZOZOZSIT-UHFFFAOYSA-N
MW299.28 g/mol
LogP-0.33
Rot. Bonds7

About 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid (PubChem CID 171900112) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
PubChem CID171900112
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1C(O)C(O)CC(N)=O
InChIInChI=1S/C13H17NO7/c1-20-8-3-6(13(18)19)4-9(21-2)11(8)12(17)7(15)5-10(14)16/h3-4,7,12,15,17H,5H2,1-2H3,(H2,14,16)(H,18,19)
InChIKeyWUYILNZOZOZSIT-UHFFFAOYSA-N
XLogP-0.33
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butanamide
CID 171899043
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid (CID 171900112) is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1C(O)C(O)CC(N)=O.
What is the InChIKey of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid?
The InChIKey is WUYILNZOZOZSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7/c1-20-8-3-6(13(18)19)4-9(21-2)11(8)12(17)7(15)5-10(14)16/h3-4,7,12,15,17H,5H2,1-2H3,(H2,14,16)(H,18,19).
What are the key properties of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid?
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid has a molecular weight of 299.28 g/mol, XLogP of -0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 171900112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).