3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid

C21H23NO6 — CID 108796062

IUPAC3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H23NO6/c1-13-3-9-19(28-2)16(11-13)18(24)8-10-20(25)22-17(21(26)27)12-14-4-6-15(23)7-5-14/h3-7,9,11,17,23H,8,10,12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyNVMGLYAKXFTBAN-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.48
Rot. Bonds9

About 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid

3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 108796062) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
PubChem CID108796062
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H23NO6/c1-13-3-9-19(28-2)16(11-13)18(24)8-10-20(25)22-17(21(26)27)12-14-4-6-15(23)7-5-14/h3-7,9,11,17,23H,8,10,12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyNVMGLYAKXFTBAN-UHFFFAOYSA-N
XLogP2.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 84568095
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (CID 108796062) is 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is COc1ccc(C)cc1C(=O)CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is NVMGLYAKXFTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13-3-9-19(28-2)16(11-13)18(24)8-10-20(25)22-17(21(26)27)12-14-4-6-15(23)7-5-14/h3-7,9,11,17,23H,8,10,12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 108796062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).