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

C10H13NO4 — CID 21295204

IUPAC2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
SMILESCc1cc(O)c(O)cc1CC(N)C(=O)O
InChIInChI=1S/C10H13NO4/c1-5-2-8(12)9(13)4-6(5)3-7(11)10(14)15/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)
InChIKeyZQCYJCMADFAKAA-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.36
Rot. Bonds3

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

2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid (PubChem CID 21295204) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
PubChem CID21295204
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
SMILESCc1cc(O)c(O)cc1CC(N)C(=O)O
InChIInChI=1S/C10H13NO4/c1-5-2-8(12)9(13)4-6(5)3-7(11)10(14)15/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)
InChIKeyZQCYJCMADFAKAA-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
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'}

Analyze 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
CID 117464878
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid (CID 21295204) is 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid is Cc1cc(O)c(O)cc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid?
The InChIKey is ZQCYJCMADFAKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-2-8(12)9(13)4-6(5)3-7(11)10(14)15/h2,4,7,12-13H,3,11H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid?
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 21295204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).