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

C10H13NO3 — CID 6918925

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IUPAC(2S)-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-/m0/s1
InChIKeyNHTGHBARYWONDQ-JTQLQIEISA-N
MW195.22 g/mol
LogP-1.31
Rot. Bonds3

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

(2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 6918925) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
PubChem CID6918925
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S)-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-/m0/s1
InChIKeyNHTGHBARYWONDQ-JTQLQIEISA-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

L-Tyrosine
CID 6057
Methyldopa
CID 38853
Hydroxyphenylacetic acid
CID 127
Alpha-methyldopa
CID 4138
N-Acetyl-L-tyrosine
CID 68310
3',5'-Diiodo-L-tyrosine
CID 9305
Metyrosine
CID 441350
3-(4-Hydroxyphenyl)propionic acid
CID 10394
alpha-Methyl-p-tyrosine
CID 3125
Oxfenicine
CID 36143
3-Iodo-L-Tyrosine
CID 439744
D-Tyrosine
CID 71098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate (CID 6918925) is (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate is C[C@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is NHTGHBARYWONDQ-JTQLQIEISA-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-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate?
(2S)-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 (2S)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 6918925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).