3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid

C16H21NO5 — CID 119236840

IUPAC3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
SMILESCC(=O)c1ccc(OCCCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-11(16(20)21)10-17-15(19)4-3-9-22-14-7-5-13(6-8-14)12(2)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyIYIBHEQZVQYGFX-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.89
Rot. Bonds9

About 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid

3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid (PubChem CID 119236840) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
PubChem CID119236840
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
SMILESCC(=O)c1ccc(OCCCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-11(16(20)21)10-17-15(19)4-3-9-22-14-7-5-13(6-8-14)12(2)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyIYIBHEQZVQYGFX-UHFFFAOYSA-N
XLogP1.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
4-(4-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120653275
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
CID 119223471
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
4-(4-acetylphenoxy)-N-(1-amino-2,3-dimethylbutan-2-yl)butanamide
CID 119605954

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid (CID 119236840) is 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid is CC(=O)c1ccc(OCCCC(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid?
The InChIKey is IYIBHEQZVQYGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(16(20)21)10-17-15(19)4-3-9-22-14-7-5-13(6-8-14)12(2)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid?
3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119236840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).