3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid

C15H21NO4 — CID 82224413

IUPAC3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
SMILESCCOc1ccc(CCCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-20-13-8-6-12(7-9-13)4-3-5-14(17)16-11-10-15(18)19/h6-9H,2-5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyIDSLIVCXXDSGGR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds9

About 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid

3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid (PubChem CID 82224413) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
PubChem CID82224413
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
SMILESCCOc1ccc(CCCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-20-13-8-6-12(7-9-13)4-3-5-14(17)16-11-10-15(18)19/h6-9H,2-5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyIDSLIVCXXDSGGR-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168009
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
N-[3-(4-ethoxyphenyl)propyl]-2-methoxyacetamide
CID 100569556
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500
N-[2-(4-ethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 174483925
4-[4-(4-propan-2-yloxyphenyl)butanoylamino]butanoic acid
CID 94966713
3-[(4-ethoxyphenoxy)carbonylamino]propanoic acid
CID 95462842
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108573115
4-(4-ethoxyphenoxy)-N-[2-(methylamino)ethyl]butanamide
CID 119500483
N-(2-aminoethyl)-4-(4-ethoxyphenoxy)butanamide
CID 119382448

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid?
The IUPAC name of 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid (CID 82224413) is 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid is CCOc1ccc(CCCC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid?
The InChIKey is IDSLIVCXXDSGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-13-8-6-12(7-9-13)4-3-5-14(17)16-11-10-15(18)19/h6-9H,2-5,10-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid?
3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 82224413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).