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

C12H15NO6 — CID 171899771

IUPAC5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CC(N)=O)cc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-19-9-3-2-6(4-7(9)12(17)18)11(16)8(14)5-10(13)15/h2-4,8,11,14,16H,5H2,1H3,(H2,13,15)(H,17,18)
InChIKeyMHZLHUHFUCJGEC-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.34
Rot. Bonds6

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

5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid (PubChem CID 171899771) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
PubChem CID171899771
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CC(N)=O)cc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-19-9-3-2-6(4-7(9)12(17)18)11(16)8(14)5-10(13)15/h2-4,8,11,14,16H,5H2,1H3,(H2,13,15)(H,17,18)
InChIKeyMHZLHUHFUCJGEC-UHFFFAOYSA-N
XLogP-0.34
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
CID 171900112
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
4-(4-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898897
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid (CID 171899771) is 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid is COc1ccc(C(O)C(O)CC(N)=O)cc1C(=O)O.
What is the InChIKey of 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid?
The InChIKey is MHZLHUHFUCJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-19-9-3-2-6(4-7(9)12(17)18)11(16)8(14)5-10(13)15/h2-4,8,11,14,16H,5H2,1H3,(H2,13,15)(H,17,18).
What are the key properties of 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid?
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid has a molecular weight of 269.25 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid is sourced from PubChem (CID 171899771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).