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

C11H17NO5 — CID 23724778

IUPAC3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
SMILESCNC(C)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIInChI=1S/C11H15NO4.H2O/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);1H2
InChIKeyQVFXOHNUXDCSRP-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.12
Rot. Bonds4

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

3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate (PubChem CID 23724778) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
PubChem CID23724778
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
SMILESCNC(C)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIInChI=1S/C11H15NO4.H2O/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);1H2
InChIKeyQVFXOHNUXDCSRP-UHFFFAOYSA-N
XLogP-0.12
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.12
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 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate 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

3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
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
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
(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
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate (CID 23724778) is 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate is CNC(C)(Cc1ccc(O)c(O)c1)C(=O)O.O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate?
The InChIKey is QVFXOHNUXDCSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.H2O/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);1H2.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate?
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate has a molecular weight of 243.26 g/mol, XLogP of -0.12, 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;hydrate is sourced from PubChem (CID 23724778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).