About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid (PubChem CID 87494878) has the molecular formula C13H21N3O6S2
and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid.
Molecular Properties
| Compound Name | (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid |
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| PubChem CID | 87494878 |
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| Molecular Formula | C13H21N3O6S2 |
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| Molecular Weight | 379.46 g/mol |
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| Exact Mass | 379.09 |
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| IUPAC Name | (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid |
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| SMILES | C=CCSN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O |
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| InChI | InChI=1S/C13H21N3O6S2/c1-2-5-24-16-8(13(21)22)3-4-10(17)15-9(7-23)12(20)14-6-11(18)19/h2,8-9,16,23H,1,3-7H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1 |
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| InChIKey | PTVXCWMRJQGCHC-IUCAKERBSA-N |
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| XLogP | -0.74 |
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| TPSA | 144.83 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 379.46 |
| LogP ≤ 5 | -0.74 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid (CID 87494878) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid is C=CCSN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid?
The InChIKey is PTVXCWMRJQGCHC-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21N3O6S2/c1-2-5-24-16-8(13(21)22)3-4-10(17)15-9(7-23)12(20)14-6-11(18)19/h2,8-9,16,23H,1,3-7H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid?
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid has a molecular weight of 379.46 g/mol, XLogP of -0.74, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylsulfanylamino)pentanoic acid is sourced from PubChem (CID 87494878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).