[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C22H25NO4 — CID 2582687

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25NO4/c1-4-16-10-12-17(13-11-16)19(24)14-27-22(26)20(15(2)3)23-21(25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyPEYBGXUPKPNJTD-FQEVSTJZSA-N
MW367.44 g/mol
LogP3.43
Rot. Bonds8

About [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2582687) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2582687
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25NO4/c1-4-16-10-12-17(13-11-16)19(24)14-27-22(26)20(15(2)3)23-21(25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyPEYBGXUPKPNJTD-FQEVSTJZSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926493
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582731
(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
CID 6968937
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568416
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305811
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2582687) is [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CCc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is PEYBGXUPKPNJTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-16-10-12-17(13-11-16)19(24)14-27-22(26)20(15(2)3)23-21(25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 367.44 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).