4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid

C17H25NO4 — CID 119247320

IUPAC4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
SMILESCCCC(C)C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-5-13(2)17(21)18-12-14-7-9-15(10-8-14)22-11-4-6-16(19)20/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyQHNKZVJZZOHZEI-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.98
Rot. Bonds10

About 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid

4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid (PubChem CID 119247320) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
PubChem CID119247320
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
SMILESCCCC(C)C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-5-13(2)17(21)18-12-14-7-9-15(10-8-14)22-11-4-6-16(19)20/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyQHNKZVJZZOHZEI-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.98
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

4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]phenoxy]butanoic acid
CID 119247037
2-methyl-3-(methylamino)-N-[(4-propoxyphenyl)methyl]propanamide
CID 119714366
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
2-chloro-N-[(4-propoxyphenyl)methyl]propanamide
CID 82109238
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527502
2-amino-3-methyl-N-[(4-propoxyphenyl)methyl]pentanamide;hydrochloride
CID 119714373
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid (CID 119247320) is 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid is CCCC(C)C(=O)NCc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid?
The InChIKey is QHNKZVJZZOHZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-5-13(2)17(21)18-12-14-7-9-15(10-8-14)22-11-4-6-16(19)20/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid?
4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).