[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate

C25H24N2O4 — CID 2120872

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H24N2O4/c1-18(28)26-23(21-10-6-3-7-11-21)16-25(30)31-17-24(29)27-22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,23H,16-17H2,1H3,(H,26,28)(H,27,29)/t23-/m1/s1
InChIKeyIAJDIOAWORUQHM-HSZRJFAPSA-N
MW416.48 g/mol
LogP4.10
Rot. Bonds8

About [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate

[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 2120872) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
PubChem CID2120872
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H24N2O4/c1-18(28)26-23(21-10-6-3-7-11-21)16-25(30)31-17-24(29)27-22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,23H,16-17H2,1H3,(H,26,28)(H,27,29)/t23-/m1/s1
InChIKeyIAJDIOAWORUQHM-HSZRJFAPSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate (CID 2120872) is [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is IAJDIOAWORUQHM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-18(28)26-23(21-10-6-3-7-11-21)16-25(30)31-17-24(29)27-22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,23H,16-17H2,1H3,(H,26,28)(H,27,29)/t23-/m1/s1.
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate?
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 416.48 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 2120872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).