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

C17H25NO4 — CID 119228891

IUPAC3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccccc1CC(C)(C)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(15(19)20)11-18(4)16(21)17(2,3)10-13-8-6-7-9-14(13)22-5/h6-9,12H,10-11H2,1-5H3,(H,19,20)
InChIKeyHBJZPPTXLVTBBL-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.44
Rot. Bonds7

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

3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228891) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228891
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccccc1CC(C)(C)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(15(19)20)11-18(4)16(21)17(2,3)10-13-8-6-7-9-14(13)22-5/h6-9,12H,10-11H2,1-5H3,(H,19,20)
InChIKeyHBJZPPTXLVTBBL-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.44
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
4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid
CID 119173438
3-[(2,2-dimethyl-5-phenylpentanoyl)-methylamino]-2-methylpropanoic acid
CID 119228008
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
2-methoxy-N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethylpropanamide
CID 103029189
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 54992117
(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid
CID 120693983
2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119228746
3-[[2-(2-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228737
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethylpentanamide
CID 65487447
2-amino-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65486323

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid (CID 119228891) is 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid is COc1ccccc1CC(C)(C)C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is HBJZPPTXLVTBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(15(19)20)11-18(4)16(21)17(2,3)10-13-8-6-7-9-14(13)22-5/h6-9,12H,10-11H2,1-5H3,(H,19,20).
What are the key properties of 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid?
3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).