3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid

C18H25NO6 — CID 119227817

IUPAC3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H25NO6/c1-12(18(22)23)11-19(3)17(21)6-5-9-25-15-8-7-14(13(2)20)10-16(15)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,22,23)
InChIKeyJUADBBVJYRCSCK-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.24
Rot. Bonds10

About 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid

3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119227817) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119227817
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H25NO6/c1-12(18(22)23)11-19(3)17(21)6-5-9-25-15-8-7-14(13(2)20)10-16(15)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,22,23)
InChIKeyJUADBBVJYRCSCK-UHFFFAOYSA-N
XLogP2.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119199926
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
4-(4-acetyl-2-methoxyphenoxy)-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 86993083
3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid
CID 120687229
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
4-(4-acetyl-2-methoxyphenoxy)-N-methyl-N-piperidin-4-ylbutanamide
CID 119443099
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
4-[4-(N-hydroxy-C-methylcarbonimidoyl)-2-methoxyphenoxy]-N,N-dimethylbutanamide
CID 76917538
2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N,4-dimethylpentanamide
CID 55750497
3-[5-methoxypentanoyl(methyl)amino]-2-methylpropanoic acid
CID 115731246

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid (CID 119227817) is 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid is COc1cc(C(C)=O)ccc1OCCCC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JUADBBVJYRCSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(18(22)23)11-19(3)17(21)6-5-9-25-15-8-7-14(13(2)20)10-16(15)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,22,23).
What are the key properties of 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).