About (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid
(2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid (PubChem CID 20622845) has the molecular formula C25H30N4O5S
and a molecular weight of 498.61 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid.
Molecular Properties
| Compound Name | (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid |
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| PubChem CID | 20622845 |
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| Molecular Formula | C25H30N4O5S |
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| Molecular Weight | 498.61 g/mol |
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| Exact Mass | 498.19 |
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| IUPAC Name | (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid |
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| SMILES | CSCC[C@H](NC(=O)c1ccc(CNC(=O)CN[C@@H]2CCC(=O)N2)cc1-c1ccccc1)C(=O)O |
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| InChI | InChI=1S/C25H30N4O5S/c1-35-12-11-20(25(33)34)28-24(32)18-8-7-16(13-19(18)17-5-3-2-4-6-17)14-27-23(31)15-26-21-9-10-22(30)29-21/h2-8,13,20-21,26H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34)/t20-,21-/m0/s1 |
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| InChIKey | KOYAYQHATCJPSR-SFTDATJTSA-N |
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| XLogP | 1.73 |
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| TPSA | 136.63 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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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 | 498.61 |
| LogP ≤ 5 | 1.73 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid (CID 20622845) is (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(CNC(=O)CN[C@@H]2CCC(=O)N2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid?
The InChIKey is KOYAYQHATCJPSR-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-35-12-11-20(25(33)34)28-24(32)18-8-7-16(13-19(18)17-5-3-2-4-6-17)14-27-23(31)15-26-21-9-10-22(30)29-21/h2-8,13,20-21,26H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34)/t20-,21-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid has a molecular weight of 498.61 g/mol, XLogP of 1.73, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 20622845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).