[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate

C21H22ClNO4 — CID 16564578

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(OC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO4/c1-13(2)18(23-20(25)16-7-5-4-6-8-16)21(26)27-14(3)19(24)15-9-11-17(22)12-10-15/h4-14,18H,1-3H3,(H,23,25)/t14?,18-/m0/s1
InChIKeyZLIIMGXOBSCCTM-IBYPIGCZSA-N
MW387.86 g/mol
LogP3.91
Rot. Bonds7

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 16564578) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID16564578
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(OC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO4/c1-13(2)18(23-20(25)16-7-5-4-6-8-16)21(26)27-14(3)19(24)15-9-11-17(22)12-10-15/h4-14,18H,1-3H3,(H,23,25)/t14?,18-/m0/s1
InChIKeyZLIIMGXOBSCCTM-IBYPIGCZSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
(2-oxo-1,2-diphenylethyl) 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3985169
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616997
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573183
4-chloro-N-(1-chloro-2-oxo-2-phenylethyl)benzamide
CID 15497672
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate (CID 16564578) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate is CC(OC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is ZLIIMGXOBSCCTM-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13(2)18(23-20(25)16-7-5-4-6-8-16)21(26)27-14(3)19(24)15-9-11-17(22)12-10-15/h4-14,18H,1-3H3,(H,23,25)/t14?,18-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 387.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 16564578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).