3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid

C12H17NO3 — CID 117116164

IUPAC3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid
SMILESCOC(C)c1cccc(C(CN)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-8(16-2)9-4-3-5-10(6-9)11(7-13)12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyIJXCDTAUULTCKO-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.52
Rot. Bonds5

About 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid

3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid (PubChem CID 117116164) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid
PubChem CID117116164
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid
SMILESCOC(C)c1cccc(C(CN)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-8(16-2)9-4-3-5-10(6-9)11(7-13)12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyIJXCDTAUULTCKO-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
4-[3-(1-methoxyethyl)phenyl]butanoic acid
CID 117108370
5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
CID 172861742
CID 172861742
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
3-amino-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117446398
3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid
CID 117459443
4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
CID 141007256
3-amino-2-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691069
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid (CID 117116164) is 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid is COC(C)c1cccc(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid?
The InChIKey is IJXCDTAUULTCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(16-2)9-4-3-5-10(6-9)11(7-13)12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid?
3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.52, 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-(1-methoxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 117116164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).