2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid

C12H24N2O7S2 — CID 123584658

IUPAC2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid
SMILESCSOCC(C)(C)C(O)C(=O)NCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C12H24N2O7S2/c1-12(2,8-21-22-3)10(16)11(17)14-5-4-9(15)13-6-7-23(18,19)20/h10,16H,4-8H2,1-3H3,(H,13,15)(H,14,17)(H,18,19,20)
InChIKeyHWZDKNHDZBCACI-UHFFFAOYSA-N
MW372.47 g/mol
LogP-0.82
Rot. Bonds11

About 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid

2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid (PubChem CID 123584658) has the molecular formula C12H24N2O7S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid
PubChem CID123584658
Molecular FormulaC12H24N2O7S2
Molecular Weight372.47 g/mol
Exact Mass372.10
IUPAC Name2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid
SMILESCSOCC(C)(C)C(O)C(=O)NCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C12H24N2O7S2/c1-12(2,8-21-22-3)10(16)11(17)14-5-4-9(15)13-6-7-23(18,19)20/h10,16H,4-8H2,1-3H3,(H,13,15)(H,14,17)(H,18,19,20)
InChIKeyHWZDKNHDZBCACI-UHFFFAOYSA-N
XLogP-0.82
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid (CID 123584658) is 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid is CSOCC(C)(C)C(O)C(=O)NCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid?
The InChIKey is HWZDKNHDZBCACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O7S2/c1-12(2,8-21-22-3)10(16)11(17)14-5-4-9(15)13-6-7-23(18,19)20/h10,16H,4-8H2,1-3H3,(H,13,15)(H,14,17)(H,18,19,20).
What are the key properties of 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid?
2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid has a molecular weight of 372.47 g/mol, XLogP of -0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxy-3,3-dimethyl-4-methylsulfanyloxybutanoyl)amino]propanoylamino]ethanesulfonic acid is sourced from PubChem (CID 123584658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).