2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid

C12H17NO4 — CID 22326284

IUPAC2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1c(CC(N)C(=O)O)ccc(O)c1O
InChIInChI=1S/C12H17NO4/c1-6(2)10-7(5-8(13)12(16)17)3-4-9(14)11(10)15/h3-4,6,8,14-15H,5,13H2,1-2H3,(H,16,17)
InChIKeyOUCDDKLTKGXFCR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.18
Rot. Bonds4

About 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid

2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid (PubChem CID 22326284) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
PubChem CID22326284
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1c(CC(N)C(=O)O)ccc(O)c1O
InChIInChI=1S/C12H17NO4/c1-6(2)10-7(5-8(13)12(16)17)3-4-9(14)11(10)15/h3-4,6,8,14-15H,5,13H2,1-2H3,(H,16,17)
InChIKeyOUCDDKLTKGXFCR-UHFFFAOYSA-N
XLogP1.18
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.18
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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Related Compounds

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CID 21123809
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2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
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(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
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CID 10535946
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CID 82613831

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid (CID 22326284) is 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid is CC(C)c1c(CC(N)C(=O)O)ccc(O)c1O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is OUCDDKLTKGXFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6(2)10-7(5-8(13)12(16)17)3-4-9(14)11(10)15/h3-4,6,8,14-15H,5,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid?
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.18, 4 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-dihydroxy-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 22326284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).