2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid

C12H17NO4 — CID 3015652

IUPAC2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)cc1C
InChIInChI=1S/C12H17NO4/c1-7-4-11(17-3)8(6-10(7)16-2)5-9(13)12(14)15/h4,6,9H,5,13H2,1-3H3,(H,14,15)
InChIKeyMWCDQZBPLTYYSP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.97
Rot. Bonds5

About 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid

2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid (PubChem CID 3015652) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid
PubChem CID3015652
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)cc1C
InChIInChI=1S/C12H17NO4/c1-7-4-11(17-3)8(6-10(7)16-2)5-9(13)12(14)15/h4,6,9H,5,13H2,1-3H3,(H,14,15)
InChIKeyMWCDQZBPLTYYSP-UHFFFAOYSA-N
XLogP0.97
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid (CID 3015652) is 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid is COc1cc(CC(N)C(=O)O)c(OC)cc1C.
What is the InChIKey of 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid?
The InChIKey is MWCDQZBPLTYYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-4-11(17-3)8(6-10(7)16-2)5-9(13)12(14)15/h4,6,9H,5,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid?
2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,5-dimethoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 3015652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).