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

C10H13NO4 — CID 75089325

IUPAC2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
SMILESCc1cc(CC(N)C(=O)O)cc(O)c1O
InChIInChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)
InChIKeyBIPUEBQLNUMSEB-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.36
Rot. Bonds3

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

2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid (PubChem CID 75089325) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
PubChem CID75089325
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
SMILESCc1cc(CC(N)C(=O)O)cc(O)c1O
InChIInChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)
InChIKeyBIPUEBQLNUMSEB-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'}

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Related Compounds

2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
CID 117313878
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
CID 68585692
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
5-[(2R)-2-aminopropyl]-3-methylbenzene-1,2-diol
CID 89349116
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid (CID 75089325) is 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid is Cc1cc(CC(N)C(=O)O)cc(O)c1O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid?
The InChIKey is BIPUEBQLNUMSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid?
2-amino-3-(3,4-dihydroxy-5-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-(3,4-dihydroxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 75089325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).