4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid

C17H25NO4 — CID 119173438

IUPAC4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid
SMILESCOc1ccccc1CC(C)(C)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C17H25NO4/c1-17(2,12-13-8-5-6-9-14(13)22-4)16(21)18(3)11-7-10-15(19)20/h5-6,8-9H,7,10-12H2,1-4H3,(H,19,20)
InChIKeyVTFWJLOFNFGHDX-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.59
Rot. Bonds8

About 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid

4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid (PubChem CID 119173438) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid
PubChem CID119173438
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid
SMILESCOc1ccccc1CC(C)(C)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C17H25NO4/c1-17(2,12-13-8-5-6-9-14(13)22-4)16(21)18(3)11-7-10-15(19)20/h5-6,8-9H,7,10-12H2,1-4H3,(H,19,20)
InChIKeyVTFWJLOFNFGHDX-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]acetic acid
CID 119172557
3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228891
4-[[2-(2-methoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43240316
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
methyl 4-[3-(2-methoxyphenyl)propanoyl-methylamino]butanoate
CID 60714452
3-[tert-butyl-[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 60826322
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid
CID 119173353
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid (CID 119173438) is 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid is COc1ccccc1CC(C)(C)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid?
The InChIKey is VTFWJLOFNFGHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,12-13-8-5-6-9-14(13)22-4)16(21)18(3)11-7-10-15(19)20/h5-6,8-9H,7,10-12H2,1-4H3,(H,19,20).
What are the key properties of 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid?
4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid is sourced from PubChem (CID 119173438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).