3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid

C16H21NO5 — CID 119232841

IUPAC3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-12(18)13-5-3-6-14(11-13)22-10-4-7-15(19)17(2)9-8-16(20)21/h3,5-6,11H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyKUYHMOVAFTWNHD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.98
Rot. Bonds9

About 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid

3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid (PubChem CID 119232841) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
PubChem CID119232841
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-12(18)13-5-3-6-14(11-13)22-10-4-7-15(19)17(2)9-8-16(20)21/h3,5-6,11H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyKUYHMOVAFTWNHD-UHFFFAOYSA-N
XLogP1.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989974
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
4-(3-acetylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
CID 119553580
4-(3-acetylphenoxy)-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443722
2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid
CID 119171961
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-[methyl(3-pyridin-3-yloxypropanoyl)amino]propanoic acid
CID 110837113

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid (CID 119232841) is 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid is CC(=O)c1cccc(OCCCC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid?
The InChIKey is KUYHMOVAFTWNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-12(18)13-5-3-6-14(11-13)22-10-4-7-15(19)17(2)9-8-16(20)21/h3,5-6,11H,4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid?
3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119232841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).