2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

C10H13NO4 — CID 4138

IUPAC2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)
InChIKeyCJCSPKMFHVPWAR-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.44
Rot. Bonds3

About 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid (PubChem CID 4138) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
PubChem CID4138
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)
InChIKeyCJCSPKMFHVPWAR-UHFFFAOYSA-N
XLogP0.44
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid (CID 4138) is 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid is CC(N)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is CJCSPKMFHVPWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid?
2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 4138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).