(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid

C15H17NO6S — CID 44624198

IUPAC(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO3.C7H8O3S/c9-7(8(11)12)5-1-3-6(10)4-2-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,10H,9H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t7-;/m1./s1
InChIKeyKSOALHCSUNWHRL-OGFXRTJISA-N
MW339.37 g/mol
LogP1.72
Rot. Bonds3

About (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid

(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid (PubChem CID 44624198) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid
PubChem CID44624198
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO3.C7H8O3S/c9-7(8(11)12)5-1-3-6(10)4-2-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,10H,9H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t7-;/m1./s1
InChIKeyKSOALHCSUNWHRL-OGFXRTJISA-N
XLogP1.72
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid?
The IUPAC name of (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid (CID 44624198) is (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid?
The InChIKey is KSOALHCSUNWHRL-OGFXRTJISA-N. The full InChI is InChI=1S/C8H9NO3.C7H8O3S/c9-7(8(11)12)5-1-3-6(10)4-2-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,10H,9H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t7-;/m1./s1.
What are the key properties of (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid?
(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid has a molecular weight of 339.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 44624198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).