3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

C13H19NO5 — CID 104643968

IUPAC3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1ccc(CNCC(C)(O)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-13(17,12(15)16)8-14-7-9-4-5-10(18-2)11(6-9)19-3/h4-6,14,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyFXGBTAMSXZVCLS-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.63
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643968) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104643968
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1ccc(CNCC(C)(O)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-13(17,12(15)16)8-14-7-9-4-5-10(18-2)11(6-9)19-3/h4-6,14,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyFXGBTAMSXZVCLS-UHFFFAOYSA-N
XLogP0.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643847
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
1-[(3-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 110932531
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 104643853
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (CID 104643968) is 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is COc1ccc(CNCC(C)(O)C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is FXGBTAMSXZVCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(17,12(15)16)8-14-7-9-4-5-10(18-2)11(6-9)19-3/h4-6,14,17H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).