3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid

C15H21NO4 — CID 107938328

IUPAC3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
SMILESCCCOCC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-3-8-20-10-14(17)16-13-6-4-12(5-7-13)11(2)9-15(18)19/h4-7,11H,3,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDELHQURGVPXIMG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.63
Rot. Bonds8

About 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid

3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid (PubChem CID 107938328) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
PubChem CID107938328
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
SMILESCCCOCC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-3-8-20-10-14(17)16-13-6-4-12(5-7-13)11(2)9-15(18)19/h4-7,11H,3,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDELHQURGVPXIMG-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
CID 104503002
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid
CID 104503034
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
CID 104503290
N-[4-(1-aminoethyl)phenyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 119625634

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid (CID 107938328) is 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid is CCCOCC(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid?
The InChIKey is DELHQURGVPXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-8-20-10-14(17)16-13-6-4-12(5-7-13)11(2)9-15(18)19/h4-7,11H,3,8-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid?
3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 107938328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).