3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid

C13H19NO4 — CID 116932022

IUPAC3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(OC)c(C)c1OC)C(=O)O
InChIInChI=1S/C13H19NO4/c1-8-11(17-3)6-5-9(12(8)18-4)7-10(14-2)13(15)16/h5-6,10,14H,7H2,1-4H3,(H,15,16)
InChIKeyWDJRVIJPZDOQHF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.23
Rot. Bonds6

About 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid

3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid (PubChem CID 116932022) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
PubChem CID116932022
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(OC)c(C)c1OC)C(=O)O
InChIInChI=1S/C13H19NO4/c1-8-11(17-3)6-5-9(12(8)18-4)7-10(14-2)13(15)16/h5-6,10,14H,7H2,1-4H3,(H,15,16)
InChIKeyWDJRVIJPZDOQHF-UHFFFAOYSA-N
XLogP1.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-2,3-dimethylphenyl)methyl]propanedioic acid
CID 170895399
2-(2,4-dimethoxy-3-methylphenyl)-N'-methylacetohydrazide
CID 116846220
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
1-[(2,4-dimethoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234740
2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
CID 116957379
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 142639824
(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037531
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
3-amino-N-[(2,4-dimethoxy-3-methylphenyl)methyl]butanamide
CID 115154202
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid (CID 116932022) is 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid is CNC(Cc1ccc(OC)c(C)c1OC)C(=O)O.
What is the InChIKey of 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid?
The InChIKey is WDJRVIJPZDOQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-11(17-3)6-5-9(12(8)18-4)7-10(14-2)13(15)16/h5-6,10,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid?
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 116932022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).