3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid

C15H23NO3 — CID 115123086

IUPAC3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(C)CC(O)CC(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-10-5-6-13(12(3)11(10)2)8-16(4)9-14(17)7-15(18)19/h5-6,14,17H,7-9H2,1-4H3,(H,18,19)
InChIKeyVFYLJANYVUNKOC-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.88
Rot. Bonds6

About 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid

3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid (PubChem CID 115123086) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
PubChem CID115123086
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(C)CC(O)CC(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-10-5-6-13(12(3)11(10)2)8-16(4)9-14(17)7-15(18)19/h5-6,14,17H,7-9H2,1-4H3,(H,18,19)
InChIKeyVFYLJANYVUNKOC-UHFFFAOYSA-N
XLogP1.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82777064
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methanol
CID 115229232
3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 117042453
3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
CID 82768960
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144
4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163716
methyl 2-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]acetate
CID 115232994
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221617
4-[(4-ethoxyphenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 115123071

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid (CID 115123086) is 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid is Cc1ccc(CN(C)CC(O)CC(=O)O)c(C)c1C.
What is the InChIKey of 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
The InChIKey is VFYLJANYVUNKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-5-6-13(12(3)11(10)2)8-16(4)9-14(17)7-15(18)19/h5-6,14,17H,7-9H2,1-4H3,(H,18,19).
What are the key properties of 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 115123086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).