About (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 14136481) has the molecular formula C15H27N3O6S
and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid |
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| PubChem CID | 14136481 |
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| Molecular Formula | C15H27N3O6S |
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| Molecular Weight | 377.46 g/mol |
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| Exact Mass | 377.16 |
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| IUPAC Name | (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid |
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| SMILES | CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1 |
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| InChIKey | WDPVNDRNBJNETA-JBLDHEPKSA-N |
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| XLogP | -0.40 |
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| TPSA | 158.82 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 377.46 |
| LogP ≤ 5 | -0.40 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (CID 14136481) is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is WDPVNDRNBJNETA-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 377.46 g/mol, XLogP of -0.40, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 14136481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).