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

C12H17NO4 — CID 68585692

IUPAC2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
SMILESCCOc1c(C)cc(CC(N)C(=O)O)cc1O
InChIInChI=1S/C12H17NO4/c1-3-17-11-7(2)4-8(6-10(11)14)5-9(13)12(15)16/h4,6,9,14H,3,5,13H2,1-2H3,(H,15,16)
InChIKeyDAZSZARJKVHHCU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds5

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

2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid (PubChem CID 68585692) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
PubChem CID68585692
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
SMILESCCOc1c(C)cc(CC(N)C(=O)O)cc1O
InChIInChI=1S/C12H17NO4/c1-3-17-11-7(2)4-8(6-10(11)14)5-9(13)12(15)16/h4,6,9,14H,3,5,13H2,1-2H3,(H,15,16)
InChIKeyDAZSZARJKVHHCU-UHFFFAOYSA-N
XLogP1.05
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3,5-dihydroxy-4-propoxyphenyl)propanoic acid
CID 126487984
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569
2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
CID 117313878
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid (CID 68585692) is 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid is CCOc1c(C)cc(CC(N)C(=O)O)cc1O.
What is the InChIKey of 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid?
The InChIKey is DAZSZARJKVHHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11-7(2)4-8(6-10(11)14)5-9(13)12(15)16/h4,6,9,14H,3,5,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid?
2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 68585692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).