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

C15H22NNaO4S2 — CID 23701617

IUPACsodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate
SMILESCC(C)CC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H23NO4S2.Na/c1-11(2)8-14(22(18,19)20)16-15(17)13(10-21)9-12-6-4-3-5-7-12;/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyCHQCGDFSQPEBIO-UHFFFAOYSA-M
MW367.47 g/mol
LogP-1.19
Rot. Bonds8

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

sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate (PubChem CID 23701617) has the molecular formula C15H22NNaO4S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate
PubChem CID23701617
Molecular FormulaC15H22NNaO4S2
Molecular Weight367.47 g/mol
Exact Mass367.09
IUPAC Namesodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate
SMILESCC(C)CC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H23NO4S2.Na/c1-11(2)8-14(22(18,19)20)16-15(17)13(10-21)9-12-6-4-3-5-7-12;/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyCHQCGDFSQPEBIO-UHFFFAOYSA-M
XLogP-1.19
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate?
The IUPAC name of sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate (CID 23701617) is sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate.
What is the SMILES notation for sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate?
The canonical SMILES for sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate is CC(C)CC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate?
The InChIKey is CHQCGDFSQPEBIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO4S2.Na/c1-11(2)8-14(22(18,19)20)16-15(17)13(10-21)9-12-6-4-3-5-7-12;/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,16,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate?
sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate has a molecular weight of 367.47 g/mol, XLogP of -1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate is sourced from PubChem (CID 23701617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).