3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid

C13H19NO4S2 — CID 15120721

IUPAC3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C13H19NO4S2/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)
InChIKeyXGPPYALUBWOGLG-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.17
Rot. Bonds8

About 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid

3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid (PubChem CID 15120721) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
PubChem CID15120721
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C13H19NO4S2/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)
InChIKeyXGPPYALUBWOGLG-UHFFFAOYSA-N
XLogP1.17
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 91928799
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87670182
3-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
2-benzyl-N-[5-(propan-2-ylamino)pentyl]butanamide
CID 123901383
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid (CID 15120721) is 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid is O=C(NCCCS(=O)(=O)O)C(CS)Cc1ccccc1.
What is the InChIKey of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid?
The InChIKey is XGPPYALUBWOGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/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).
What are the key properties of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid?
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid has a molecular weight of 317.43 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 15120721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).