About (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid
(2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid (PubChem CID 174617708) has the molecular formula C17H23N3O12
and a molecular weight of 461.38 g/mol. Its IUPAC name is (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid |
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| PubChem CID | 174617708 |
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| Molecular Formula | C17H23N3O12 |
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| Molecular Weight | 461.38 g/mol |
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| Exact Mass | 461.13 |
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| IUPAC Name | (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid |
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| SMILES | CC(=O)N[C@@H](CC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)C[C@H](NC(C)=O)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C17H23N3O12/c1-7(21)19-10(15(26)27)5-13(24)31-12(23)4-3-9(18)17(30)32-14(25)6-11(16(28)29)20-8(2)22/h9-11H,3-6,18H2,1-2H3,(H,19,21)(H,20,22)(H,26,27)(H,28,29)/t9-,10-,11-/m0/s1 |
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| InChIKey | JJEAYXJMVYWGNK-DCAQKATOSA-N |
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| XLogP | -2.81 |
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| TPSA | 245.56 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.38 |
| LogP ≤ 5 | -2.81 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid (CID 174617708) is (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)C[C@H](NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid?
The InChIKey is JJEAYXJMVYWGNK-DCAQKATOSA-N. The full InChI is InChI=1S/C17H23N3O12/c1-7(21)19-10(15(26)27)5-13(24)31-12(23)4-3-9(18)17(30)32-14(25)6-11(16(28)29)20-8(2)22/h9-11H,3-6,18H2,1-2H3,(H,19,21)(H,20,22)(H,26,27)(H,28,29)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid?
(2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid has a molecular weight of 461.38 g/mol, XLogP of -2.81, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-[(4S)-5-[(3S)-3-acetamido-3-carboxypropanoyl]oxy-4-amino-5-oxopentanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 174617708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).