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

C13H19NO5 — CID 82348516

IUPAC4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19NO5/c1-14-9(7-12(15)16)13(17)8-4-5-10(18-2)11(6-8)19-3/h4-6,9,13-14,17H,7H2,1-3H3,(H,15,16)
InChIKeyHWSXIMUNEKSUQV-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.80
Rot. Bonds7

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

4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid (PubChem CID 82348516) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
PubChem CID82348516
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19NO5/c1-14-9(7-12(15)16)13(17)8-4-5-10(18-2)11(6-8)19-3/h4-6,9,13-14,17H,7H2,1-3H3,(H,15,16)
InChIKeyHWSXIMUNEKSUQV-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-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
CID 82348116
N-[1-(3,4-dimethoxyphenyl)-1-hydroxybutan-2-yl]-2-phenylacetamide
CID 134990650
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid (CID 82348516) is 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid is CNC(CC(=O)O)C(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The InChIKey is HWSXIMUNEKSUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14-9(7-12(15)16)13(17)8-4-5-10(18-2)11(6-8)19-3/h4-6,9,13-14,17H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid?
4-(3,4-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-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid is sourced from PubChem (CID 82348516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).