3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid

C15H23NO4 — CID 82216917

IUPAC3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
SMILESCOc1c(C)cc(C)cc1C(O)CN(C)CCC(=O)O
InChIInChI=1S/C15H23NO4/c1-10-7-11(2)15(20-4)12(8-10)13(17)9-16(3)6-5-14(18)19/h7-8,13,17H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyLMSAEHBRPKZCAN-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.75
Rot. Bonds7

About 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid

3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid (PubChem CID 82216917) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
PubChem CID82216917
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
SMILESCOc1c(C)cc(C)cc1C(O)CN(C)CCC(=O)O
InChIInChI=1S/C15H23NO4/c1-10-7-11(2)15(20-4)12(8-10)13(17)9-16(3)6-5-14(18)19/h7-8,13,17H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyLMSAEHBRPKZCAN-UHFFFAOYSA-N
XLogP1.75
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216029
3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216782
4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
CID 116938182
2-[1-(2-methoxy-3,5-dimethylphenyl)-2-methylpropoxy]acetic acid
CID 112514986
2-[[1-hydroxy-1-(2-methoxy-3,5-dimethylphenyl)butan-2-yl]amino]acetic acid
CID 82315630
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
2-amino-2-(2-methoxy-3,5-dimethylphenyl)-N-methylacetohydrazide
CID 116848944
3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid
CID 115163317
N'-ethyl-1-(2-methoxy-3,5-dimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116905902
(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
CID 165351519
methyl 3-(2-methoxy-3,5-dimethylphenyl)-3-(methylamino)propanoate
CID 116955429
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid (CID 82216917) is 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid is COc1c(C)cc(C)cc1C(O)CN(C)CCC(=O)O.
What is the InChIKey of 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid?
The InChIKey is LMSAEHBRPKZCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-7-11(2)15(20-4)12(8-10)13(17)9-16(3)6-5-14(18)19/h7-8,13,17H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid?
3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82216917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).