About (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 90996626) has the molecular formula C13H25N7O5
and a molecular weight of 359.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid |
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| PubChem CID | 90996626 |
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| Molecular Formula | C13H25N7O5 |
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| Molecular Weight | 359.39 g/mol |
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| Exact Mass | 359.19 |
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| IUPAC Name | (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid |
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| SMILES | C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CN)C(=O)O |
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| InChI | InChI=1S/C13H25N7O5/c1-7(12(24)25)19-11(23)8(3-2-4-17-13(15)16)20-10(22)6-18-9(21)5-14/h7-8H,2-6,14H2,1H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)(H4,15,16,17)/t7-,8-/m0/s1 |
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| InChIKey | GFRBLKXVLQKZLF-YUMQZZPRSA-N |
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| XLogP | -3.81 |
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| TPSA | 215.02 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 359.39 |
| LogP ≤ 5 | -3.81 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 90996626) is (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The InChIKey is GFRBLKXVLQKZLF-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H25N7O5/c1-7(12(24)25)19-11(23)8(3-2-4-17-13(15)16)20-10(22)6-18-9(21)5-14/h7-8H,2-6,14H2,1H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)(H4,15,16,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 359.39 g/mol, XLogP of -3.81, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 90996626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).