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

C21H22FNO5 — CID 55926493

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1F
InChIInChI=1S/C21H22FNO5/c1-13(2)19(23-20(25)14-7-5-4-6-8-14)21(26)28-12-17(24)15-9-10-18(27-3)16(22)11-15/h4-11,13,19H,12H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyBGDKYJWPOUINGD-IBGZPJMESA-N
MW387.41 g/mol
LogP3.01
Rot. Bonds8

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

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 55926493) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID55926493
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1F
InChIInChI=1S/C21H22FNO5/c1-13(2)19(23-20(25)14-7-5-4-6-8-14)21(26)28-12-17(24)15-9-10-18(27-3)16(22)11-15/h4-11,13,19H,12H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyBGDKYJWPOUINGD-IBGZPJMESA-N
XLogP3.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 7542520
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570876
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926831
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-fluoro-4-methoxybenzamide
CID 58343292
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
3-fluoro-4-methoxy-N-(3-methyl-1-phenylbutyl)benzamide
CID 133225144

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 55926493) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is COc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is BGDKYJWPOUINGD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FNO5/c1-13(2)19(23-20(25)14-7-5-4-6-8-14)21(26)28-12-17(24)15-9-10-18(27-3)16(22)11-15/h4-11,13,19H,12H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 387.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55926493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).