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

C12H15NO6 — CID 171899788

IUPAC2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C12H15NO6/c1-19-6-2-3-7(8(4-6)12(17)18)11(16)9(14)5-10(13)15/h2-4,9,11,14,16H,5H2,1H3,(H2,13,15)(H,17,18)
InChIKeyGUZXTAXWODTEBF-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.34
Rot. Bonds6

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

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid (PubChem CID 171899788) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
PubChem CID171899788
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C12H15NO6/c1-19-6-2-3-7(8(4-6)12(17)18)11(16)9(14)5-10(13)15/h2-4,9,11,14,16H,5H2,1H3,(H2,13,15)(H,17,18)
InChIKeyGUZXTAXWODTEBF-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

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
ethyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-3,4-dihydroxybutanoate
CID 171898282
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid (CID 171899788) is 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid is COc1ccc(C(O)C(O)CC(N)=O)c(C(=O)O)c1.
What is the InChIKey of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid?
The InChIKey is GUZXTAXWODTEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-19-6-2-3-7(8(4-6)12(17)18)11(16)9(14)5-10(13)15/h2-4,9,11,14,16H,5H2,1H3,(H2,13,15)(H,17,18).
What are the key properties of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid?
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-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 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid is sourced from PubChem (CID 171899788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).