3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid

C16H25NO4 — CID 60833669

IUPAC3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(OC)c(CN(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H25NO4/c1-16(2,3)17(9-8-15(18)19)11-12-10-13(20-4)6-7-14(12)21-5/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyCXXGFOKNWXTKEM-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.78
Rot. Bonds7

About 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid

3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid (PubChem CID 60833669) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
PubChem CID60833669
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(OC)c(CN(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H25NO4/c1-16(2,3)17(9-8-15(18)19)11-12-10-13(20-4)6-7-14(12)21-5/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyCXXGFOKNWXTKEM-UHFFFAOYSA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
CID 65058326
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 84751599
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39382765
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid (CID 60833669) is 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid is COc1ccc(OC)c(CN(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is CXXGFOKNWXTKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)17(9-8-15(18)19)11-12-10-13(20-4)6-7-14(12)21-5/h6-7,10H,8-9,11H2,1-5H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid?
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 60833669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).