3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid

C17H23NO5 — CID 120687229

IUPAC3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)CCCC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-12(17(21)22)11-18(2)16(20)6-4-5-15(19)13-7-9-14(23-3)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyXRYYJPFIZFSTRG-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.23
Rot. Bonds9

About 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid

3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 120687229) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID120687229
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)CCCC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-12(17(21)22)11-18(2)16(20)6-4-5-15(19)13-7-9-14(23-3)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyXRYYJPFIZFSTRG-UHFFFAOYSA-N
XLogP2.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-5-(4-methoxyphenyl)-N-methyl-5-oxopentanamide
CID 110308829
2-[cyclopropyl-[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]propanoic acid
CID 120686387
5-(4-methoxyphenyl)-N-methyl-5-oxo-N-phenylpentanamide
CID 110298230
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-5-oxo-5-phenylpentanamide
CID 110354210
7-(4-methoxyphenyl)-N-methyl-7-oxo-N-[(1S)-1-phenylethyl]heptanamide
CID 99792882
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119227817
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
N-benzyl-N-butan-2-yl-5-(4-methoxyphenyl)-5-oxopentanamide
CID 56536444
3-[5-methoxypentanoyl(methyl)amino]-2-methylpropanoic acid
CID 115731246
N-ethyl-5-(4-methoxyphenyl)-5-oxo-N-phenylpentanamide
CID 110298239

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid (CID 120687229) is 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid is COc1ccc(C(=O)CCCC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is XRYYJPFIZFSTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(17(21)22)11-18(2)16(20)6-4-5-15(19)13-7-9-14(23-3)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid?
3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120687229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).