3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid

C17H27NO3 — CID 119135562

IUPAC3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccc(CCN(CCC(=O)O)CC(C)(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-17(2,3)13-18(12-10-16(19)20)11-9-14-5-7-15(21-4)8-6-14/h5-8H,9-13H2,1-4H3,(H,19,20)
InChIKeyYFLWFFGLYVGAQM-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.06
Rot. Bonds8

About 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid

3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 119135562) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
PubChem CID119135562
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccc(CCN(CCC(=O)O)CC(C)(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-17(2,3)13-18(12-10-16(19)20)11-9-14-5-7-15(21-4)8-6-14/h5-8H,9-13H2,1-4H3,(H,19,20)
InChIKeyYFLWFFGLYVGAQM-UHFFFAOYSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
CID 82328947
3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
CID 82327972
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
N-tert-butyl-3-[2-(4-methoxyphenyl)ethyl-methylsulfonylamino]propanamide
CID 113140479
4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
CID 119203801
3-[2-aminoethyl(2-phenylethyl)amino]-N-(4-methoxyphenyl)propanamide;hydrochloride
CID 120871594
1-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 115168599
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
4-[2-[4-(4-methoxyphenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20991677
N-tert-butyl-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025890

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid (CID 119135562) is 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid is COc1ccc(CCN(CCC(=O)O)CC(C)(C)C)cc1.
What is the InChIKey of 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is YFLWFFGLYVGAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2,3)13-18(12-10-16(19)20)11-9-14-5-7-15(21-4)8-6-14/h5-8H,9-13H2,1-4H3,(H,19,20).
What are the key properties of 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid?
3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 119135562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).