About (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 134820169) has the molecular formula C15H26N3O7S-
and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.
Molecular Properties
| Compound Name | (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate |
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| PubChem CID | 134820169 |
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| Molecular Formula | C15H26N3O7S- |
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| Molecular Weight | 392.45 g/mol |
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| Exact Mass | 392.15 |
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| IUPAC Name | (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate |
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| SMILES | CC(C)(CCO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
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| InChI | InChI=1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/t9-,10-/m0/s1 |
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| InChIKey | IWZOUBIWPYHNIH-UWVGGRQHSA-M |
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| XLogP | -4.63 |
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| TPSA | 186.33 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 26 |
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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 | 392.45 |
| LogP ≤ 5 | -4.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 134820169) is (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is CC(C)(CCO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is IWZOUBIWPYHNIH-UWVGGRQHSA-M. The full InChI is InChI=1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/t9-,10-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 392.45 g/mol, XLogP of -4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 134820169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).