ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate

C21H25NO3 — CID 5010923

IUPACethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)CCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3/c1-3-25-21(24)15-19(18-12-9-16(2)10-13-18)22-20(23)14-11-17-7-5-4-6-8-17/h4-10,12-13,19H,3,11,14-15H2,1-2H3,(H,22,23)
InChIKeyLEELOKPHMGUPFE-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds8

About ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate

ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate (PubChem CID 5010923) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
PubChem CID5010923
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)CCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3/c1-3-25-21(24)15-19(18-12-9-16(2)10-13-18)22-20(23)14-11-17-7-5-4-6-8-17/h4-10,12-13,19H,3,11,14-15H2,1-2H3,(H,22,23)
InChIKeyLEELOKPHMGUPFE-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 92675135
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
3-(4-methylphenyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28578275
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
CID 171975803
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate (CID 5010923) is ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate is CCOC(=O)CC(NC(=O)CCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate?
The InChIKey is LEELOKPHMGUPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-25-21(24)15-19(18-12-9-16(2)10-13-18)22-20(23)14-11-17-7-5-4-6-8-17/h4-10,12-13,19H,3,11,14-15H2,1-2H3,(H,22,23).
What are the key properties of ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate?
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate has a molecular weight of 339.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate is sourced from PubChem (CID 5010923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).