4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid

C13H19NO5 — CID 82348737

IUPAC4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H19NO5/c1-14-10(7-12(15)16)13(17)9-6-8(18-2)4-5-11(9)19-3/h4-6,10,13-14,17H,7H2,1-3H3,(H,15,16)
InChIKeyWTPCRYFOBWETED-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.80
Rot. Bonds7

About 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid

4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid (PubChem CID 82348737) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
PubChem CID82348737
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H19NO5/c1-14-10(7-12(15)16)13(17)9-6-8(18-2)4-5-11(9)19-3/h4-6,10,13-14,17H,7H2,1-3H3,(H,15,16)
InChIKeyWTPCRYFOBWETED-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethoxyphenyl)-3-(ethylamino)-4-hydroxybutanoic acid
CID 82348735
4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 116942774
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanol
CID 164893079
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
1-(2,5-dimethoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954299
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
CID 112501653

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid (CID 82348737) is 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid is CNC(CC(=O)O)C(O)c1cc(OC)ccc1OC.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The InChIKey is WTPCRYFOBWETED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14-10(7-12(15)16)13(17)9-6-8(18-2)4-5-11(9)19-3/h4-6,10,13-14,17H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid is sourced from PubChem (CID 82348737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).