3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid

C13H19NO4 — CID 115122881

IUPAC3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
SMILESCOc1cc(C)cc(C)c1NCC(O)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-8-4-9(2)13(11(5-8)18-3)14-7-10(15)6-12(16)17/h4-5,10,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyCHOYTBQMDBOUKO-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds6

About 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid

3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid (PubChem CID 115122881) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
PubChem CID115122881
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
SMILESCOc1cc(C)cc(C)c1NCC(O)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-8-4-9(2)13(11(5-8)18-3)14-7-10(15)6-12(16)17/h4-5,10,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyCHOYTBQMDBOUKO-UHFFFAOYSA-N
XLogP1.56
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
CID 103259284
3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
CID 115181240
(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid
CID 115236912
N'-(2-methoxy-4,6-dimethylphenyl)methanediamine
CID 115225448
ethyl 2-(2-methoxy-4,6-dimethylanilino)-2-methylpropanoate
CID 115128687
N-(2-chloroethyl)-2-methoxy-4,6-dimethylaniline
CID 115214635
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
CID 103260898
4-(2-chloro-4-methylanilino)-3-hydroxybutanoic acid
CID 103236425

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid (CID 115122881) is 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid is COc1cc(C)cc(C)c1NCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid?
The InChIKey is CHOYTBQMDBOUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-4-9(2)13(11(5-8)18-3)14-7-10(15)6-12(16)17/h4-5,10,14-15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid?
3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid is sourced from PubChem (CID 115122881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).