3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid

C17H25NO5 — CID 120606640

IUPAC3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
SMILESCCC(CC)C(=O)NC(CC(=O)O)c1ccc(OC)cc1OC
InChIInChI=1S/C17H25NO5/c1-5-11(6-2)17(21)18-14(10-16(19)20)13-8-7-12(22-3)9-15(13)23-4/h7-9,11,14H,5-6,10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyIZJVTQMRQOLLMS-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.77
Rot. Bonds9

About 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid

3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid (PubChem CID 120606640) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
PubChem CID120606640
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
SMILESCCC(CC)C(=O)NC(CC(=O)O)c1ccc(OC)cc1OC
InChIInChI=1S/C17H25NO5/c1-5-11(6-2)17(21)18-14(10-16(19)20)13-8-7-12(22-3)9-15(13)23-4/h7-9,11,14H,5-6,10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyIZJVTQMRQOLLMS-UHFFFAOYSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 97337517
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120532023
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120532029
2-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylpentanamide
CID 43699664
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
1-butan-2-yl-3-[1-(2,4-dimethoxyphenyl)ethyl]urea
CID 47216355
(1S)-1-(2,4-dimethoxyphenyl)-N-propylpropan-1-amine
CID 93079729

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid (CID 120606640) is 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid is CCC(CC)C(=O)NC(CC(=O)O)c1ccc(OC)cc1OC.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid?
The InChIKey is IZJVTQMRQOLLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-11(6-2)17(21)18-14(10-16(19)20)13-8-7-12(22-3)9-15(13)23-4/h7-9,11,14H,5-6,10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid?
3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid is sourced from PubChem (CID 120606640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).