2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

C12H15NO5 — CID 12681285

IUPAC2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(CC(NC(C)=O)C(=O)O)ccc1O
InChIInChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyUKDKTHYZLXZOSS-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.53
Rot. Bonds5

About 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 12681285) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID12681285
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(CC(NC(C)=O)C(=O)O)ccc1O
InChIInChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyUKDKTHYZLXZOSS-UHFFFAOYSA-N
XLogP0.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CID 12681285) is 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(CC(NC(C)=O)C(=O)O)ccc1O.
What is the InChIKey of 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is UKDKTHYZLXZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 12681285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).