About (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid
(2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid (PubChem CID 90683338) has the molecular formula C16H26N2O3S4
and a molecular weight of 422.66 g/mol. Its IUPAC name is (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid |
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| PubChem CID | 90683338 |
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| Molecular Formula | C16H26N2O3S4 |
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| Molecular Weight | 422.66 g/mol |
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| Exact Mass | 422.08 |
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| IUPAC Name | (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid |
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| SMILES | CSCC[C@H](N)CSSCC(Cc1ccsc1)C(=O)N[C@@H](C)C(=O)O |
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| InChI | InChI=1S/C16H26N2O3S4/c1-11(16(20)21)18-15(19)13(7-12-3-6-23-8-12)9-24-25-10-14(17)4-5-22-2/h3,6,8,11,13-14H,4-5,7,9-10,17H2,1-2H3,(H,18,19)(H,20,21)/t11-,13?,14-/m0/s1 |
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| InChIKey | DEEDRUCSPHLOJQ-UFPXDFCQSA-N |
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| XLogP | 2.96 |
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| TPSA | 92.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 422.66 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid (CID 90683338) is (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid is CSCC[C@H](N)CSSCC(Cc1ccsc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The InChIKey is DEEDRUCSPHLOJQ-UFPXDFCQSA-N. The full InChI is InChI=1S/C16H26N2O3S4/c1-11(16(20)21)18-15(19)13(7-12-3-6-23-8-12)9-24-25-10-14(17)4-5-22-2/h3,6,8,11,13-14H,4-5,7,9-10,17H2,1-2H3,(H,18,19)(H,20,21)/t11-,13?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
(2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid has a molecular weight of 422.66 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 90683338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).