4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid

C21H25NO4 — CID 119200943

IUPAC4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid
SMILESCCOc1ccc(CCC(=O)NC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-2-26-18-11-8-16(9-12-18)10-14-20(23)22-19(13-15-21(24)25)17-6-4-3-5-7-17/h3-9,11-12,19H,2,10,13-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyCQCVBLQSCBBKBP-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.74
Rot. Bonds10

About 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid

4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid (PubChem CID 119200943) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid
PubChem CID119200943
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid
SMILESCCOc1ccc(CCC(=O)NC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-2-26-18-11-8-16(9-12-18)10-14-20(23)22-19(13-15-21(24)25)17-6-4-3-5-7-17/h3-9,11-12,19H,2,10,13-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyCQCVBLQSCBBKBP-UHFFFAOYSA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187
4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid
CID 119201407
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
3-[4-(difluoromethoxy)phenyl]-N-(1-phenylbutyl)propanamide
CID 112814215
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
N-(1,2-diphenylethyl)-3-(4-octoxyphenyl)propanamide
CID 67913687
4-[(3-ethoxybenzoyl)amino]-4-phenylbutanoic acid
CID 119201351
3-(4-tert-butylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 99951707
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
3-(4-methylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 92675135
4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201149

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid (CID 119200943) is 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid is CCOc1ccc(CCC(=O)NC(CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid?
The InChIKey is CQCVBLQSCBBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-26-18-11-8-16(9-12-18)10-14-20(23)22-19(13-15-21(24)25)17-6-4-3-5-7-17/h3-9,11-12,19H,2,10,13-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid?
4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119200943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).