3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid

C15H21NO4 — CID 82325601

IUPAC3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C15H21NO4/c1-3-9-16(10-8-15(18)19)14(17)11-20-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyAXCHJNFLOGDJIB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.09
Rot. Bonds8

About 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid

3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid (PubChem CID 82325601) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
PubChem CID82325601
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C15H21NO4/c1-3-9-16(10-8-15(18)19)14(17)11-20-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyAXCHJNFLOGDJIB-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325608
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
4-[2-(dipropylamino)-2-oxoethoxy]benzamide
CID 8566203
3-[2-hydroxyethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325255
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
2-[2-(dipropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 61379186
3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325257
2-[3-[2-(dipropylamino)-2-oxoethoxy]phenoxy]-N,N-dipropylacetamide
CID 71326234
2-(4-aminophenoxy)-N-ethyl-N-propylacetamide
CID 61094181
3-[[2-(4-fluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190370

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid (CID 82325601) is 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid is CCCN(CCC(=O)O)C(=O)COc1ccc(C)cc1.
What is the InChIKey of 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid?
The InChIKey is AXCHJNFLOGDJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-9-16(10-8-15(18)19)14(17)11-20-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid?
3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid is sourced from PubChem (CID 82325601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).