(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid

C11H15NO4 — CID 11096269

IUPAC(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(CN[C@@H](C)C(=O)O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-7(11(14)15)12-6-8-3-4-9(16-2)5-10(8)13/h3-5,7,12-13H,6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyUBNWJNCHXDLYAG-ZETCQYMHSA-N
MW225.24 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid

(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid (PubChem CID 11096269) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
PubChem CID11096269
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(CN[C@@H](C)C(=O)O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-7(11(14)15)12-6-8-3-4-9(16-2)5-10(8)13/h3-5,7,12-13H,6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyUBNWJNCHXDLYAG-ZETCQYMHSA-N
XLogP0.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.96
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

2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
N-[(2-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 89189876
2-[(dicyclopropylmethylamino)methyl]-5-methoxyphenol
CID 61268211
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
2-hydroxy-3-[(2-hydroxy-4-methoxyphenyl)methylamino]propanamide
CID 106171414
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
3-(2-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22680594
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide
CID 173193675
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid (CID 11096269) is (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid is COc1ccc(CN[C@@H](C)C(=O)O)c(O)c1.
What is the InChIKey of (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is UBNWJNCHXDLYAG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(11(14)15)12-6-8-3-4-9(16-2)5-10(8)13/h3-5,7,12-13H,6H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid?
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 11096269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).