(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C11H15NO3 — CID 40580600

IUPAC(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyLSNDLIKCFHLFKO-JTQLQIEISA-N
MW209.24 g/mol
LogP-1.09
Rot. Bonds3

About (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 40580600) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
PubChem CID40580600
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyLSNDLIKCFHLFKO-JTQLQIEISA-N
XLogP-1.09
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
CID 86308791
1-(4-hydroxy-2,6-dimethylphenyl)propan-2-ylazanium
CID 59124055
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304
[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium
CID 146952962
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 138718458
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
CID 7016597
4-(4-amino-2-methylpentyl)-3,5-dimethylphenol
CID 83923476
(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 173042464
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 40580600) is (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The InChIKey is LSNDLIKCFHLFKO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 209.24 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 40580600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).