sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate

C13H18NNaO5S2 — CID 23701625

IUPACsodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate
SMILESCOc1ccc(CC(CS)C(=O)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H19NO5S2.Na/c1-19-12-4-2-10(3-5-12)8-11(9-20)13(15)14-6-7-21(16,17)18;/h2-5,11,20H,6-9H2,1H3,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyJSGLJFREGRBHJD-UHFFFAOYSA-M
MW355.41 g/mol
LogP-2.55
Rot. Bonds8

About sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate

sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate (PubChem CID 23701625) has the molecular formula C13H18NNaO5S2 and a molecular weight of 355.41 g/mol. Its IUPAC name is sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate
PubChem CID23701625
Molecular FormulaC13H18NNaO5S2
Molecular Weight355.41 g/mol
Exact Mass355.05
IUPAC Namesodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate
SMILESCOc1ccc(CC(CS)C(=O)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H19NO5S2.Na/c1-19-12-4-2-10(3-5-12)8-11(9-20)13(15)14-6-7-21(16,17)18;/h2-5,11,20H,6-9H2,1H3,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyJSGLJFREGRBHJD-UHFFFAOYSA-M
XLogP-2.55
TPSA95.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 22102408
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
2-[(4-fluorophenyl)methyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 56819891
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
(2R)-N-(2-methoxyethyl)-2-(4-methoxyphenyl)sulfonylpropanamide
CID 94027440
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate (CID 23701625) is sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate is COc1ccc(CC(CS)C(=O)NCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate?
The InChIKey is JSGLJFREGRBHJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO5S2.Na/c1-19-12-4-2-10(3-5-12)8-11(9-20)13(15)14-6-7-21(16,17)18;/h2-5,11,20H,6-9H2,1H3,(H,14,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate?
sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate has a molecular weight of 355.41 g/mol, XLogP of -2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate is sourced from PubChem (CID 23701625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).