3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid

C12H17NO4 — CID 65067189

IUPAC3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(12(16)17)6-13(2)7-9-3-4-10(14)5-11(9)15/h3-5,8,14-15H,6-7H2,1-2H3,(H,16,17)
InChIKeyGPMJCVYXCDQLRX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.25
Rot. Bonds5

About 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65067189) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65067189
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(12(16)17)6-13(2)7-9-3-4-10(14)5-11(9)15/h3-5,8,14-15H,6-7H2,1-2H3,(H,16,17)
InChIKeyGPMJCVYXCDQLRX-UHFFFAOYSA-N
XLogP1.25
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
CID 65067634
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072257
3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115219485

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 65067189) is 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(O)cc1O)C(=O)O.
What is the InChIKey of 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is GPMJCVYXCDQLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(12(16)17)6-13(2)7-9-3-4-10(14)5-11(9)15/h3-5,8,14-15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65067189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).