benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate

C24H21NO5 — CID 44557729

IUPACbenzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
SMILESCOc1ccc(C(=O)NC(C(=O)OCc2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO5/c1-29-20-14-12-19(13-15-20)23(27)25-21(22(26)18-10-6-3-7-11-18)24(28)30-16-17-8-4-2-5-9-17/h2-15,21H,16H2,1H3,(H,25,27)
InChIKeyZCIHAKJSJJGJBW-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.42
Rot. Bonds8

About benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate

benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate (PubChem CID 44557729) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
PubChem CID44557729
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Namebenzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
SMILESCOc1ccc(C(=O)NC(C(=O)OCc2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO5/c1-29-20-14-12-19(13-15-20)23(27)25-21(22(26)18-10-6-3-7-11-18)24(28)30-16-17-8-4-2-5-9-17/h2-15,21H,16H2,1H3,(H,25,27)
InChIKeyZCIHAKJSJJGJBW-UHFFFAOYSA-N
XLogP3.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
CID 44557732
benzyl 2-[(2-methoxybenzoyl)amino]-3-(2-methoxyphenyl)-3-oxopropanoate
CID 44557800
N-[(1R)-1-anilino-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 978963
benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
CID 44557665
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate?
The IUPAC name of benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate (CID 44557729) is benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate is COc1ccc(C(=O)NC(C(=O)OCc2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate?
The InChIKey is ZCIHAKJSJJGJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-20-14-12-19(13-15-20)23(27)25-21(22(26)18-10-6-3-7-11-18)24(28)30-16-17-8-4-2-5-9-17/h2-15,21H,16H2,1H3,(H,25,27).
What are the key properties of benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate?
benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate has a molecular weight of 403.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 44557729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).