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

C18H25NO6 — CID 119199926

IUPAC2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C18H25NO6/c1-12(20)13-8-9-14(15(11-13)24-5)25-10-6-7-16(21)19(4)18(2,3)17(22)23/h8-9,11H,6-7,10H2,1-5H3,(H,22,23)
InChIKeyKXOUPLSLGBKSDB-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.38
Rot. Bonds9

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

2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119199926) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119199926
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C18H25NO6/c1-12(20)13-8-9-14(15(11-13)24-5)25-10-6-7-16(21)19(4)18(2,3)17(22)23/h8-9,11H,6-7,10H2,1-5H3,(H,22,23)
InChIKeyKXOUPLSLGBKSDB-UHFFFAOYSA-N
XLogP2.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.38
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

3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119227817
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
CID 120518643
4-(4-acetyl-2-methoxyphenoxy)-N-methyl-N-piperidin-4-ylbutanamide
CID 119443099
4-[4-(N-hydroxy-C-methylcarbonimidoyl)-2-methoxyphenoxy]-N,N-dimethylbutanamide
CID 76917538
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
CID 119200872
4-(4-acetyl-2-methoxyphenoxy)-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 86993083
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid (CID 119199926) is 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid is COc1cc(C(C)=O)ccc1OCCCC(=O)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is KXOUPLSLGBKSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(20)13-8-9-14(15(11-13)24-5)25-10-6-7-16(21)19(4)18(2,3)17(22)23/h8-9,11H,6-7,10H2,1-5H3,(H,22,23).
What are the key properties of 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid?
2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).