About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 70430031) has the molecular formula C29H53N3O4
and a molecular weight of 507.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 70430031 |
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| Molecular Formula | C29H53N3O4 |
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| Molecular Weight | 507.76 g/mol |
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| Exact Mass | 507.40 |
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| IUPAC Name | (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC[C@@]1(C(=O)O)CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N |
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| InChI | InChI=1S/C29H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(28(35)36)22-20-23-32(29)27(34)25(3)31-26(33)24(2)30/h11-12,24-25H,4-10,13-23,30H2,1-3H3,(H,31,33)(H,35,36)/b12-11-/t24-,25-,29-/m0/s1 |
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| InChIKey | QJWUPWVHXZVNSH-DVAOYFDZSA-N |
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| XLogP | 5.71 |
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| TPSA | 112.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.76 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid (CID 70430031) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid is CCCCCCCC/C=C\CCCCCCCC[C@@]1(C(=O)O)CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QJWUPWVHXZVNSH-DVAOYFDZSA-N. The full InChI is InChI=1S/C29H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(28(35)36)22-20-23-32(29)27(34)25(3)31-26(33)24(2)30/h11-12,24-25H,4-10,13-23,30H2,1-3H3,(H,31,33)(H,35,36)/b12-11-/t24-,25-,29-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.76 g/mol, XLogP of 5.71, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-2-[(Z)-octadec-9-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70430031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).