About (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid
(2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 10349186) has the molecular formula C36H68N2O7
and a molecular weight of 640.95 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid |
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| PubChem CID | 10349186 |
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| Molecular Formula | C36H68N2O7 |
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| Molecular Weight | 640.95 g/mol |
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| Exact Mass | 640.50 |
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| IUPAC Name | (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid |
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| SMILES | CCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C |
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| InChI | InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1 |
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| InChIKey | FYYPBKAUUIEWNN-ZWXJPIIXSA-N |
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| XLogP | 7.61 |
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| TPSA | 142.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.95 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid (CID 10349186) is (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid is CCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is FYYPBKAUUIEWNN-ZWXJPIIXSA-N. The full InChI is InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 640.95 g/mol, XLogP of 7.61, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10349186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).