4-[2-(2-methylphenoxy)butanoylamino]butanoic acid

C15H21NO4 — CID 119352556

IUPAC4-[2-(2-methylphenoxy)butanoylamino]butanoic acid
SMILESCCC(Oc1ccccc1C)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-12(15(19)16-10-6-9-14(17)18)20-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyRLLVIZLSCGVVNP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.13
Rot. Bonds8

About 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid

4-[2-(2-methylphenoxy)butanoylamino]butanoic acid (PubChem CID 119352556) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenoxy)butanoylamino]butanoic acid
PubChem CID119352556
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[2-(2-methylphenoxy)butanoylamino]butanoic acid
SMILESCCC(Oc1ccccc1C)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-12(15(19)16-10-6-9-14(17)18)20-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyRLLVIZLSCGVVNP-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylphenoxy)butanoylamino]propanoic acid
CID 119351050
(2S)-N-butyl-2-(2-methylphenoxy)butanamide
CID 30398295
4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119352786
2-(2-methylphenoxy)-N-propylbutanamide
CID 43909851
N-[3-(methylamino)propyl]-2-(2-methylphenoxy)butanamide;hydrochloride
CID 119434352
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
(2R)-2-(2-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 93487721
(2R)-2-(2-methylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486249
2-(2-methylphenoxy)-N-[3-(2-propoxyphenyl)propyl]butanamide
CID 132655453
(2R)-2-(2-methylphenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 99952065
2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid (CID 119352556) is 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid is CCC(Oc1ccccc1C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid?
The InChIKey is RLLVIZLSCGVVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-12(15(19)16-10-6-9-14(17)18)20-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid?
4-[2-(2-methylphenoxy)butanoylamino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 119352556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).