3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid

C13H19NO5S — CID 43238329

IUPAC3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC(CO)C(=O)O)c1C
InChIInChI=1S/C13H19NO5S/c1-7-5-8(2)10(4)12(9(7)3)20(18,19)14-11(6-15)13(16)17/h5,11,14-15H,6H2,1-4H3,(H,16,17)
InChIKeyBIZGSNMPVNMBNF-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.64
Rot. Bonds5

About 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid

3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid (PubChem CID 43238329) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
PubChem CID43238329
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC(CO)C(=O)O)c1C
InChIInChI=1S/C13H19NO5S/c1-7-5-8(2)10(4)12(9(7)3)20(18,19)14-11(6-15)13(16)17/h5,11,14-15H,6H2,1-4H3,(H,16,17)
InChIKeyBIZGSNMPVNMBNF-UHFFFAOYSA-N
XLogP0.64
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]pentanoic acid
CID 104935403
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43245212
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
CID 6463266
3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505014
(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 71387146
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 61141715
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid (CID 43238329) is 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(C)c(S(=O)(=O)NC(CO)C(=O)O)c1C.
What is the InChIKey of 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is BIZGSNMPVNMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-7-5-8(2)10(4)12(9(7)3)20(18,19)14-11(6-15)13(16)17/h5,11,14-15H,6H2,1-4H3,(H,16,17).
What are the key properties of 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid?
3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43238329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).