(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid

C11H15NO5S — CID 745780

IUPAC(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)/t8-,10+/m1/s1
InChIKeySZILOGOOPIXJAQ-SCZZXKLOSA-N
MW273.31 g/mol
LogP0.11
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 745780) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID745780
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)/t8-,10+/m1/s1
InChIKeySZILOGOOPIXJAQ-SCZZXKLOSA-N
XLogP0.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 745780) is (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is SZILOGOOPIXJAQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 745780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).