benzyl 3-benzamido-2-oxobutanoate

C18H17NO4 — CID 131719092

IUPACbenzyl 3-benzamido-2-oxobutanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-13(19-17(21)15-10-6-3-7-11-15)16(20)18(22)23-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,21)
InChIKeyKPVODWNJNFRRNJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.12
Rot. Bonds6

About benzyl 3-benzamido-2-oxobutanoate

benzyl 3-benzamido-2-oxobutanoate (PubChem CID 131719092) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is benzyl 3-benzamido-2-oxobutanoate.

Molecular Properties

Compound Namebenzyl 3-benzamido-2-oxobutanoate
PubChem CID131719092
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namebenzyl 3-benzamido-2-oxobutanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-13(19-17(21)15-10-6-3-7-11-15)16(20)18(22)23-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,21)
InChIKeyKPVODWNJNFRRNJ-UHFFFAOYSA-N
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
2-benzamidoethyl Benzoate
CID 5131781
2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
CID 44143092
Z-LG-AOMK 9c
CID 643624
Peptidyl ene diones, COOEt
CID 10983274
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2366548
phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2401513
Phenacyl 3-benzamidopropanoate
CID 2556661
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
CID 4802847
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727

Frequently Asked Questions

What is the IUPAC name of benzyl 3-benzamido-2-oxobutanoate?
The IUPAC name of benzyl 3-benzamido-2-oxobutanoate (CID 131719092) is benzyl 3-benzamido-2-oxobutanoate.
What is the SMILES notation for benzyl 3-benzamido-2-oxobutanoate?
The canonical SMILES for benzyl 3-benzamido-2-oxobutanoate is CC(NC(=O)c1ccccc1)C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-benzamido-2-oxobutanoate?
The InChIKey is KPVODWNJNFRRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13(19-17(21)15-10-6-3-7-11-15)16(20)18(22)23-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,21).
What are the key properties of benzyl 3-benzamido-2-oxobutanoate?
benzyl 3-benzamido-2-oxobutanoate has a molecular weight of 311.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-benzamido-2-oxobutanoate is sourced from PubChem (CID 131719092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).