methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate

C21H24ClNO3 — CID 55474500

IUPACmethyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCc1ccc(C)cc1C)c1ccccc1Cl
InChIInChI=1S/C21H24ClNO3/c1-14-8-9-16(15(2)12-14)10-11-20(24)23-19(13-21(25)26-3)17-6-4-5-7-18(17)22/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyIRIFLTUOZVXWEN-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.31
Rot. Bonds7

About methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate

methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate (PubChem CID 55474500) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
PubChem CID55474500
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCc1ccc(C)cc1C)c1ccccc1Cl
InChIInChI=1S/C21H24ClNO3/c1-14-8-9-16(15(2)12-14)10-11-20(24)23-19(13-21(25)26-3)17-6-4-5-7-18(17)22/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyIRIFLTUOZVXWEN-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl (3R)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590001
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590005
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
CID 55430137
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 95769163
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55440663
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate (CID 55474500) is methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCc1ccc(C)cc1C)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate?
The InChIKey is IRIFLTUOZVXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-14-8-9-16(15(2)12-14)10-11-20(24)23-19(13-21(25)26-3)17-6-4-5-7-18(17)22/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate?
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate has a molecular weight of 373.88 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate is sourced from PubChem (CID 55474500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).