3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid

C11H15NO4 — CID 23724779

IUPAC3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15NO4/c1-11(12-2,10(15)16)6-7-3-4-8(13)9(14)5-7/h3-5,12-14H,6H2,1-2H3,(H,15,16)
InChIKeyVVTQNOQLQRZSTC-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.70
Rot. Bonds4

About 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid

3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid (PubChem CID 23724779) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
PubChem CID23724779
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15NO4/c1-11(12-2,10(15)16)6-7-3-4-8(13)9(14)5-7/h3-5,12-14H,6H2,1-2H3,(H,15,16)
InChIKeyVVTQNOQLQRZSTC-UHFFFAOYSA-N
XLogP0.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.70
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

3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
CID 175403852

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid (CID 23724779) is 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid is CNC(C)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid?
The InChIKey is VVTQNOQLQRZSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(12-2,10(15)16)6-7-3-4-8(13)9(14)5-7/h3-5,12-14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid?
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 23724779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).