[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

C25H25NO3 — CID 7811096

IUPAC[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-22(20-13-7-4-8-14-20)25(28)29-18-24(27)26-23-16-10-9-15-21(23)17-19-11-5-3-6-12-19/h3-16,22H,2,17-18H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyWAQXJCYNDKBWDG-QFIPXVFZSA-N
MW387.48 g/mol
LogP4.95
Rot. Bonds8

About [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 7811096) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID7811096
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-22(20-13-7-4-8-14-20)25(28)29-18-24(27)26-23-16-10-9-15-21(23)17-19-11-5-3-6-12-19/h3-16,22H,2,17-18H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyWAQXJCYNDKBWDG-QFIPXVFZSA-N
XLogP4.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9229972
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336461
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
2-amino-N-(2-benzylphenyl)-3-methylpentanamide
CID 24700723
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9230008
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 7811096) is [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is WAQXJCYNDKBWDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-22(20-13-7-4-8-14-20)25(28)29-18-24(27)26-23-16-10-9-15-21(23)17-19-11-5-3-6-12-19/h3-16,22H,2,17-18H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 387.48 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 7811096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).