3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid

C12H17NO5 — CID 117390839

IUPAC3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(C(CN)C(=O)O)cc(O)c1OC
InChIInChI=1S/C12H17NO5/c1-3-18-10-5-7(8(6-13)12(15)16)4-9(14)11(10)17-2/h4-5,8,14H,3,6,13H2,1-2H3,(H,15,16)
InChIKeyHCYBMOGISIPSPT-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.93
Rot. Bonds6

About 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid

3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid (PubChem CID 117390839) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
PubChem CID117390839
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(C(CN)C(=O)O)cc(O)c1OC
InChIInChI=1S/C12H17NO5/c1-3-18-10-5-7(8(6-13)12(15)16)4-9(14)11(10)17-2/h4-5,8,14H,3,6,13H2,1-2H3,(H,15,16)
InChIKeyHCYBMOGISIPSPT-UHFFFAOYSA-N
XLogP0.93
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
CID 117426318
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117350484
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
CID 117486261
3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
5-(3-aminopropyl)-3-ethoxy-2-methoxyphenol
CID 117323946

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid (CID 117390839) is 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid is CCOc1cc(C(CN)C(=O)O)cc(O)c1OC.
What is the InChIKey of 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid?
The InChIKey is HCYBMOGISIPSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-18-10-5-7(8(6-13)12(15)16)4-9(14)11(10)17-2/h4-5,8,14H,3,6,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid?
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117390839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).