3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid

C13H19NO3 — CID 3563423

IUPAC3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
SMILESCCOc1ccc(C(N)CC(=O)O)c(CC)c1
InChIInChI=1S/C13H19NO3/c1-3-9-7-10(17-4-2)5-6-11(9)12(14)8-13(15)16/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyZZEGHOBXSKIBCS-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.12
Rot. Bonds6

About 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid

3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid (PubChem CID 3563423) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
PubChem CID3563423
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
SMILESCCOc1ccc(C(N)CC(=O)O)c(CC)c1
InChIInChI=1S/C13H19NO3/c1-3-9-7-10(17-4-2)5-6-11(9)12(14)8-13(15)16/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyZZEGHOBXSKIBCS-UHFFFAOYSA-N
XLogP2.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(5S)-5-amino-5-(2,4-diethoxyphenyl)pentanoic acid
CID 165348822
1-[2-ethyl-4-(2-methylpropoxy)phenyl]butan-1-amine
CID 82551989
(3R)-3-amino-3-[2-(4-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801447
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
CID 84790025
2-amino-2-(4-ethoxy-2-fluorophenyl)acetic acid
CID 84679537
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid
CID 40788632
1-(2-ethyl-4-propan-2-yloxyphenyl)ethanamine
CID 82267415

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid (CID 3563423) is 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid is CCOc1ccc(C(N)CC(=O)O)c(CC)c1.
What is the InChIKey of 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid?
The InChIKey is ZZEGHOBXSKIBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-9-7-10(17-4-2)5-6-11(9)12(14)8-13(15)16/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid?
3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid is sourced from PubChem (CID 3563423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).