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

C12H17NO4 — CID 117350484

IUPAC3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(OC)ccc1C(CN)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-17-11-6-8(16-2)4-5-9(11)10(7-13)12(14)15/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyICSLSMNDOWXVHM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.22
Rot. Bonds6

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

3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid (PubChem CID 117350484) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
PubChem CID117350484
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(OC)ccc1C(CN)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-17-11-6-8(16-2)4-5-9(11)10(7-13)12(14)15/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyICSLSMNDOWXVHM-UHFFFAOYSA-N
XLogP1.22
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
4-amino-2-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)butanoic acid
CID 67568099
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
2-(aminomethyl)-4-(2,4-dimethoxyphenyl)pentanoic acid
CID 69271867
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate
CID 54473512
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
CID 116945062

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid (CID 117350484) is 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid is CCOc1cc(OC)ccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid?
The InChIKey is ICSLSMNDOWXVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11-6-8(16-2)4-5-9(11)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-(2-ethoxy-4-methoxyphenyl)propanoic acid?
3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117350484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).