3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid

C15H21NO5S2 — CID 15120666

IUPAC3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C15H21NO5S2/c1-12(17)22-11-14(10-13-6-3-2-4-7-13)15(18)16-8-5-9-23(19,20)21/h2-4,6-7,14H,5,8-11H2,1H3,(H,16,18)(H,19,20,21)
InChIKeyYSFSQGKSJJNVRH-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.52
Rot. Bonds9

About 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid

3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid (PubChem CID 15120666) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
PubChem CID15120666
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Name3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C15H21NO5S2/c1-12(17)22-11-14(10-13-6-3-2-4-7-13)15(18)16-8-5-9-23(19,20)21/h2-4,6-7,14H,5,8-11H2,1H3,(H,16,18)(H,19,20,21)
InChIKeyYSFSQGKSJJNVRH-UHFFFAOYSA-N
XLogP1.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.52
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': 'thioester', 'substructure': 'N/A'}

Analyze 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]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-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
CID 15120760
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid (CID 15120666) is 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid is CC(=O)SCC(Cc1ccccc1)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid?
The InChIKey is YSFSQGKSJJNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-12(17)22-11-14(10-13-6-3-2-4-7-13)15(18)16-8-5-9-23(19,20)21/h2-4,6-7,14H,5,8-11H2,1H3,(H,16,18)(H,19,20,21).
What are the key properties of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid?
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid has a molecular weight of 359.47 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 15120666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).