About (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 11755713) has the molecular formula C26H32N2O6S
and a molecular weight of 500.62 g/mol. Its IUPAC name is (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
Molecular Properties
| Compound Name | (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid |
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| PubChem CID | 11755713 |
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| Molecular Formula | C26H32N2O6S |
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| Molecular Weight | 500.62 g/mol |
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| Exact Mass | 500.20 |
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| IUPAC Name | (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid |
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| SMILES | COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C |
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| InChI | InChI=1S/C26H32N2O6S/c1-17(2)25(28-23(30)13-19-11-7-8-12-22(19)34-3)26(33)27-20(14-24(31)32)21(29)16-35-15-18-9-5-4-6-10-18/h4-12,17,20,25H,13-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t20-,25-/m0/s1 |
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| InChIKey | KAFDAJYQBQRJGM-CPJSRVTESA-N |
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| XLogP | 2.84 |
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| TPSA | 121.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.62 |
| LogP ≤ 5 | 2.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 11755713) is (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C.
What is the InChIKey of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is KAFDAJYQBQRJGM-CPJSRVTESA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-17(2)25(28-23(30)13-19-11-7-8-12-22(19)34-3)26(33)27-20(14-24(31)32)21(29)16-35-15-18-9-5-4-6-10-18/h4-12,17,20,25H,13-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t20-,25-/m0/s1.
What are the key properties of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 500.62 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 11755713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).