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

C12H15NO5 — CID 171899487

IUPAC2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
SMILESCc1ccc(C(O)C(O)CC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-6-2-3-7(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)
InChIKeyDYMHOYUMDLFAAB-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.04
Rot. Bonds5

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

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid (PubChem CID 171899487) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
PubChem CID171899487
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
SMILESCc1ccc(C(O)C(O)CC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-6-2-3-7(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)
InChIKeyDYMHOYUMDLFAAB-UHFFFAOYSA-N
XLogP-0.04
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanamide
CID 171898801
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
4-(2-amino-5-methylphenyl)-3,4-dihydroxybutanamide
CID 171898906
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
CID 171899102
2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid
CID 170824270
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanamide
CID 171898796
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
4-(4-amino-2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899234
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid?
The IUPAC name of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid (CID 171899487) is 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid is Cc1ccc(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-methylbenzoic acid?
The InChIKey is DYMHOYUMDLFAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6-2-3-7(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-methylbenzoic acid?
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid has a molecular weight of 253.25 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid is sourced from PubChem (CID 171899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).