3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid

C21H22N2O6 — CID 108807821

IUPAC3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-29-17-8-4-14(5-9-17)18(24)10-11-19(25)23-16-6-2-15(3-7-16)21(28)22-13-12-20(26)27/h2-9H,10-13H2,1H3,(H,22,28)(H,23,25)(H,26,27)
InChIKeyLYSSUJAUGHMBCZ-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.50
Rot. Bonds10

About 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 108807821) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
PubChem CID108807821
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-29-17-8-4-14(5-9-17)18(24)10-11-19(25)23-16-6-2-15(3-7-16)21(28)22-13-12-20(26)27/h2-9H,10-13H2,1H3,(H,22,28)(H,23,25)(H,26,27)
InChIKeyLYSSUJAUGHMBCZ-UHFFFAOYSA-N
XLogP2.50
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-(3-benzamidopropanoylamino)-N-(4-methoxyphenyl)benzamide
CID 8884300
N-[3-(4-ethoxyanilino)-3-oxopropyl]-4-methoxybenzamide
CID 46755855
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 108807616
N-(4-methoxyphenyl)-4-(4-oxopentanoylamino)benzamide
CID 9415671
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
N-ethyl-4-[(4-methoxybenzoyl)amino]benzamide
CID 17234279
4-[(4-methoxybenzoyl)amino]-N-[2-(propanoylamino)ethyl]benzamide
CID 121062271
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid (CID 108807821) is 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid is COc1ccc(C(=O)CCC(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is LYSSUJAUGHMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-29-17-8-4-14(5-9-17)18(24)10-11-19(25)23-16-6-2-15(3-7-16)21(28)22-13-12-20(26)27/h2-9H,10-13H2,1H3,(H,22,28)(H,23,25)(H,26,27).
What are the key properties of 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 108807821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).