2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride

C9H14FNO7S — CID 175411627

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
SMILESF.NC(Cc1ccc(O)cc1)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C9H11NO3.FH.H2O4S/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;1-5(2,3)4/h1-4,8,11H,5,10H2,(H,12,13);1H;(H2,1,2,3,4)
InChIKeyJPVQAPCWKLXTJL-UHFFFAOYSA-N
MW299.28 g/mol
LogP-0.15
Rot. Bonds3

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride

2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride (PubChem CID 175411627) has the molecular formula C9H14FNO7S and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
PubChem CID175411627
Molecular FormulaC9H14FNO7S
Molecular Weight299.28 g/mol
Exact Mass299.05
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
SMILESF.NC(Cc1ccc(O)cc1)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C9H11NO3.FH.H2O4S/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;1-5(2,3)4/h1-4,8,11H,5,10H2,(H,12,13);1H;(H2,1,2,3,4)
InChIKeyJPVQAPCWKLXTJL-UHFFFAOYSA-N
XLogP-0.15
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride (CID 175411627) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride is F.NC(Cc1ccc(O)cc1)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride?
The InChIKey is JPVQAPCWKLXTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.FH.H2O4S/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;1-5(2,3)4/h1-4,8,11H,5,10H2,(H,12,13);1H;(H2,1,2,3,4).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride?
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride has a molecular weight of 299.28 g/mol, XLogP of -0.15, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride is sourced from PubChem (CID 175411627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).