(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid

C9H11NO5S — CID 130230132

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)S(=O)(=O)O
InChIInChI=1S/C9H11NO5S/c10-8(9(12)16(13,14)15)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,13,14,15)/t8-/m0/s1
InChIKeyPDXRUTGIZKOMNJ-QMMMGPOBSA-N
MW245.26 g/mol
LogP-0.32
Rot. Bonds3

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid

(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid (PubChem CID 130230132) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid
PubChem CID130230132
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)S(=O)(=O)O
InChIInChI=1S/C9H11NO5S/c10-8(9(12)16(13,14)15)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,13,14,15)/t8-/m0/s1
InChIKeyPDXRUTGIZKOMNJ-QMMMGPOBSA-N
XLogP-0.32
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanamide;hydrobromide
CID 174991066
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid (CID 130230132) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)S(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid?
The InChIKey is PDXRUTGIZKOMNJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO5S/c10-8(9(12)16(13,14)15)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid has a molecular weight of 245.26 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid is sourced from PubChem (CID 130230132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).