methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate

C21H25NO5 — CID 46637530

IUPACmethyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCOc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-25-17-10-12-18(13-11-17)27-14-6-9-20(23)22-19(15-21(24)26-2)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,22,23)
InChIKeyCXSMRVZACILYIW-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.27
Rot. Bonds10

About methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate

methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate (PubChem CID 46637530) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
PubChem CID46637530
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCOc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-25-17-10-12-18(13-11-17)27-14-6-9-20(23)22-19(15-21(24)26-2)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,22,23)
InChIKeyCXSMRVZACILYIW-UHFFFAOYSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
4-(4-methoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 30390615
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 17414893
methyl 3-[[2-(4-acetylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 46637572
methyl 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-(4-methylphenyl)propanoate
CID 55914760
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147418

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate (CID 46637530) is methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate is COC(=O)CC(NC(=O)CCCOc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate?
The InChIKey is CXSMRVZACILYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-25-17-10-12-18(13-11-17)27-14-6-9-20(23)22-19(15-21(24)26-2)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate?
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate has a molecular weight of 371.43 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 46637530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).