3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid

C16H23NO4 — CID 64671666

IUPAC3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1ccc(OCCCC(=O)NC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-12-6-8-13(9-7-12)21-10-4-5-14(18)17-16(2,3)11-15(19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGUUSSDVXMXHXLM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.52
Rot. Bonds8

About 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid

3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid (PubChem CID 64671666) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid
PubChem CID64671666
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1ccc(OCCCC(=O)NC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-12-6-8-13(9-7-12)21-10-4-5-14(18)17-16(2,3)11-15(19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGUUSSDVXMXHXLM-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.52
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

N-(4-hydroxy-2-methylbutan-2-yl)-4-(4-methylphenoxy)butanamide
CID 115968838
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775
N-(2-methylbutan-2-yl)-4-phenoxybutanamide
CID 17372829
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718
N-(1-amino-2-methylpropan-2-yl)-4-(4-iodophenoxy)butanamide
CID 119524592
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
N-(2,2-difluoro-3-hydroxypropyl)-4-(4-methylphenoxy)butanamide
CID 104857867
N-cyano-4-(4-methylphenoxy)butanamide
CID 79195319

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid (CID 64671666) is 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid is Cc1ccc(OCCCC(=O)NC(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid?
The InChIKey is GUUSSDVXMXHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-6-8-13(9-7-12)21-10-4-5-14(18)17-16(2,3)11-15(19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid?
3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 64671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).