3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid

C12H17NO3 — CID 117319647

IUPAC3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
SMILESCCc1cccc(C(CN)C(=O)O)c1OC
InChIInChI=1S/C12H17NO3/c1-3-8-5-4-6-9(11(8)16-2)10(7-13)12(14)15/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyYQMLDXFFPFEEMM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.38
Rot. Bonds5

About 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid

3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid (PubChem CID 117319647) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
PubChem CID117319647
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
SMILESCCc1cccc(C(CN)C(=O)O)c1OC
InChIInChI=1S/C12H17NO3/c1-3-8-5-4-6-9(11(8)16-2)10(7-13)12(14)15/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyYQMLDXFFPFEEMM-UHFFFAOYSA-N
XLogP1.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
1-(3-ethyl-2-methoxyphenyl)ethanol
CID 84657475
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599
2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid
CID 117383613
3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
CID 115006048
3-cyclopropyl-3-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117373932
3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid
CID 117401487
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid (CID 117319647) is 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid is CCc1cccc(C(CN)C(=O)O)c1OC.
What is the InChIKey of 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid?
The InChIKey is YQMLDXFFPFEEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-8-5-4-6-9(11(8)16-2)10(7-13)12(14)15/h4-6,10H,3,7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid?
3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117319647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).