About lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (PubChem CID 118731680) has the molecular formula C21H29LiN3O5PS
and a molecular weight of 473.50 g/mol. Its IUPAC name is lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.
Molecular Properties
| Compound Name | lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate |
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| PubChem CID | 118731680 |
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| Molecular Formula | C21H29LiN3O5PS |
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| Molecular Weight | 473.50 g/mol |
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| Exact Mass | 473.17 |
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| IUPAC Name | lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate |
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| SMILES | [Li+].CC(C)C[C@@H](C(=O)NCCC1=CC=CS1)NP(=O)(CNC(=O)OCC2=CC=CC=C2)[O-] |
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| InChI | InChI=1S/C21H30N3O5PS.Li/c1-16(2)13-19(20(25)22-11-10-18-9-6-12-31-18)24-30(27,28)15-23-21(26)29-14-17-7-4-3-5-8-17;/h3-9,12,16,19H,10-11,13-15H2,1-2H3,(H,22,25)(H,23,26)(H2,24,27,28);/q;+1/p-1/t19-;/m0./s1 |
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| InChIKey | VHJNLOCYVOAXPE-FYZYNONXSA-M |
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| XLogP | — |
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| TPSA | 148.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 32 |
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| Complexity | 622 |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The IUPAC name of lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (CID 118731680) is lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.
What is the SMILES notation for lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The canonical SMILES for lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is [Li+].CC(C)C[C@@H](C(=O)NCCC1=CC=CS1)NP(=O)(CNC(=O)OCC2=CC=CC=C2)[O-].
What is the InChIKey of lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The InChIKey is VHJNLOCYVOAXPE-FYZYNONXSA-M. The full InChI is InChI=1S/C21H30N3O5PS.Li/c1-16(2)13-19(20(25)22-11-10-18-9-6-12-31-18)24-30(27,28)15-23-21(26)29-14-17-7-4-3-5-8-17;/h3-9,12,16,19H,10-11,13-15H2,1-2H3,(H,22,25)(H,23,26)(H2,24,27,28);/q;+1/p-1/t19-;/m0./s1.
What are the key properties of lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate has a molecular weight of 473.50 g/mol, XLogP of not available, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is sourced from PubChem (CID 118731680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).