3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid

C22H25NO6 — CID 119166945

IUPAC3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCC(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H25NO6/c1-14-4-6-15(7-5-14)18(24)9-11-21(25)23-17(13-22(26)27)16-8-10-19(28-2)20(12-16)29-3/h4-8,10,12,17H,9,11,13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyNYRWKVKQXBVGHB-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.31
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 119166945) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
PubChem CID119166945
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCC(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H25NO6/c1-14-4-6-15(7-5-14)18(24)9-11-21(25)23-17(13-22(26)27)16-8-10-19(28-2)20(12-16)29-3/h4-8,10,12,17H,9,11,13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyNYRWKVKQXBVGHB-UHFFFAOYSA-N
XLogP3.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 40812712
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796972
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (CID 119166945) is 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is NYRWKVKQXBVGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14-4-6-15(7-5-14)18(24)9-11-21(25)23-17(13-22(26)27)16-8-10-19(28-2)20(12-16)29-3/h4-8,10,12,17H,9,11,13H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 119166945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).