sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate

C13H18NNaO4S2 — CID 23701615

IUPACsodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate
SMILESO=C(NCCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C13H19NO4S2.Na/c15-13(14-7-4-8-20(16,17)18)12(10-19)9-11-5-2-1-3-6-11;/h1-3,5-6,12,19H,4,7-10H2,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyMVKFFEUJUJVZAY-UHFFFAOYSA-M
MW339.41 g/mol
LogP-2.17
Rot. Bonds8

About sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate

sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate (PubChem CID 23701615) has the molecular formula C13H18NNaO4S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate
PubChem CID23701615
Molecular FormulaC13H18NNaO4S2
Molecular Weight339.41 g/mol
Exact Mass339.06
IUPAC Namesodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate
SMILESO=C(NCCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C13H19NO4S2.Na/c15-13(14-7-4-8-20(16,17)18)12(10-19)9-11-5-2-1-3-6-11;/h1-3,5-6,12,19H,4,7-10H2,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyMVKFFEUJUJVZAY-UHFFFAOYSA-M
XLogP-2.17
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate (CID 23701615) is sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate is O=C(NCCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+].
What is the InChIKey of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate?
The InChIKey is MVKFFEUJUJVZAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO4S2.Na/c15-13(14-7-4-8-20(16,17)18)12(10-19)9-11-5-2-1-3-6-11;/h1-3,5-6,12,19H,4,7-10H2,(H,14,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate?
sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate has a molecular weight of 339.41 g/mol, XLogP of -2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate is sourced from PubChem (CID 23701615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).