[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate

C25H24N2O4 — CID 2607431

IUPAC[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O4/c1-18-10-8-9-15-21(18)26-23(28)17-31-24(29)16-22(19-11-4-2-5-12-19)27-25(30)20-13-6-3-7-14-20/h2-15,22H,16-17H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1
InChIKeyDJSXFYSEHNCCKF-JOCHJYFZSA-N
MW416.48 g/mol
LogP4.04
Rot. Bonds8

About [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate

[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate (PubChem CID 2607431) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
PubChem CID2607431
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O4/c1-18-10-8-9-15-21(18)26-23(28)17-31-24(29)16-22(19-11-4-2-5-12-19)27-25(30)20-13-6-3-7-14-20/h2-15,22H,16-17H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1
InChIKeyDJSXFYSEHNCCKF-JOCHJYFZSA-N
XLogP4.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-3-(2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7946567
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 8821195
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 8809612
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503850
N-[(1S)-3-(2,6-dimethylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 51870095
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 55307356

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate (CID 2607431) is [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate is Cc1ccccc1NC(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
The InChIKey is DJSXFYSEHNCCKF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-18-10-8-9-15-21(18)26-23(28)17-31-24(29)16-22(19-11-4-2-5-12-19)27-25(30)20-13-6-3-7-14-20/h2-15,22H,16-17H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate has a molecular weight of 416.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 2607431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).