About 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid
4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid (PubChem CID 22089278) has the molecular formula C20H32N4O9S
and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid |
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| PubChem CID | 22089278 |
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| Molecular Formula | C20H32N4O9S |
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| Molecular Weight | 504.56 g/mol |
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| Exact Mass | 504.19 |
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| IUPAC Name | 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid |
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| SMILES | CNC(=O)CCCC(NC(=O)CSC1CCCCO1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O |
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| InChI | InChI=1S/C20H32N4O9S/c1-21-14(25)6-4-5-12(23-15(26)11-34-18-7-2-3-8-33-18)20(32)24-13(9-16(27)28)19(31)22-10-17(29)30/h12-13,18H,2-11H2,1H3,(H,21,25)(H,22,31)(H,23,26)(H,24,32)(H,27,28)(H,29,30) |
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| InChIKey | KLEZSRZBGKAUTG-UHFFFAOYSA-N |
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| XLogP | -1.19 |
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| TPSA | 200.23 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.56 |
| LogP ≤ 5 | -1.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid (CID 22089278) is 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid is CNC(=O)CCCC(NC(=O)CSC1CCCCO1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KLEZSRZBGKAUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O9S/c1-21-14(25)6-4-5-12(23-15(26)11-34-18-7-2-3-8-33-18)20(32)24-13(9-16(27)28)19(31)22-10-17(29)30/h12-13,18H,2-11H2,1H3,(H,21,25)(H,22,31)(H,23,26)(H,24,32)(H,27,28)(H,29,30).
What are the key properties of 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid?
4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 504.56 g/mol, XLogP of -1.19, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-3-[[6-(methylamino)-2-[[2-(oxan-2-ylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22089278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).