(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate

C10H13NO3 — CID 6950134

IUPAC(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
SMILESC[C@@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyNHTGHBARYWONDQ-SNVBAGLBSA-N
MW195.22 g/mol
LogP-1.31
Rot. Bonds3

About (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate

(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 6950134) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
PubChem CID6950134
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
SMILESC[C@@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyNHTGHBARYWONDQ-SNVBAGLBSA-N
XLogP-1.31
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxyphenyl)propane-2,2-diol
CID 71429856
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
(2S)-2-[deuterio(methyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 87409389
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
3-(4-hydroxyphenyl)-2-methyl-2-morpholin-4-ylpropanoic acid
CID 84752469
4-[2-[4-[2-(4-hydroxyphenyl)-1-phenylpropan-2-yl]phenyl]-1-phenylpropan-2-yl]phenol
CID 67400035
3-amino-1-(4-hydroxyphenyl)-3-methylbutan-2-one
CID 116560214
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate
CID 158032331
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate (CID 6950134) is (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate is C[C@@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is NHTGHBARYWONDQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 195.22 g/mol, XLogP of -1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 6950134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).