2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid

C13H19NO4 — CID 104644037

IUPAC2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid
SMILESCOCc1ccccc1CNCC(C)(O)C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(17,12(15)16)9-14-7-10-5-3-4-6-11(10)8-18-2/h3-6,14,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyRPTNFOGSVIYOSH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.76
Rot. Bonds7

About 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid

2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid (PubChem CID 104644037) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid
PubChem CID104644037
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid
SMILESCOCc1ccccc1CNCC(C)(O)C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(17,12(15)16)9-14-7-10-5-3-4-6-11(10)8-18-2/h3-6,14,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyRPTNFOGSVIYOSH-UHFFFAOYSA-N
XLogP0.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-hydroxy-2-phenylpropyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 96548923
2-hydroxy-3-[2-(2-methoxyethyl)anilino]-2-methylpropanoic acid
CID 102905071
2-hydroxy-3-[(4-hydroxyphenyl)methylamino]-2-methylpropanoic acid
CID 114331776
1-(2-ethyl-2-hydroxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 110910121
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103240321
1-[[2-(methoxymethyl)phenyl]methylamino]propan-2-ol
CID 60924440
3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylbutan-2-ol
CID 65338098
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
N-butyl-2-[[2-(methoxymethyl)phenyl]methylamino]acetamide
CID 60977162
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78942336
N-[[2-(methoxymethyl)phenyl]methyl]-1-(2-methylphenyl)methanamine
CID 60744139
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid (CID 104644037) is 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid is COCc1ccccc1CNCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid?
The InChIKey is RPTNFOGSVIYOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(17,12(15)16)9-14-7-10-5-3-4-6-11(10)8-18-2/h3-6,14,17H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid?
2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 104644037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).