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

C16H25NO3 — CID 82328947

IUPAC3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
SMILESCOc1ccc(CCN(CCC(=O)O)CC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-13(2)12-17(11-9-16(18)19)10-8-14-4-6-15(20-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,18,19)
InChIKeyUCLLFRPHXVGXCR-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.67
Rot. Bonds9

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

3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 82328947) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
PubChem CID82328947
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
SMILESCOc1ccc(CCN(CCC(=O)O)CC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-13(2)12-17(11-9-16(18)19)10-8-14-4-6-15(20-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,18,19)
InChIKeyUCLLFRPHXVGXCR-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 119135562
3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
CID 82327972
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
N-[(4-methoxyphenyl)methyl]-3-methyl-N-(2-phenylethyl)butan-1-amine
CID 175631821
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
1-[2-(4-methoxyphenyl)ethyl]-1-methyl-3-(3-methylbutyl)urea
CID 110307112
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
2-[[2-(4-methoxyphenyl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 62032808
methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
CID 125496724
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983
3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one
CID 71671663

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid (CID 82328947) is 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid is COc1ccc(CCN(CCC(=O)O)CC(C)C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid?
The InChIKey is UCLLFRPHXVGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(2)12-17(11-9-16(18)19)10-8-14-4-6-15(20-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid?
3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 82328947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).