About 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide
6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide (PubChem CID 166091250) has the molecular formula C15H30N6O4S
and a molecular weight of 390.51 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide.
Molecular Properties
| Compound Name | 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide |
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| PubChem CID | 166091250 |
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| Molecular Formula | C15H30N6O4S |
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| Molecular Weight | 390.51 g/mol |
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| Exact Mass | 390.20 |
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| IUPAC Name | 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide |
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| SMILES | CN/C=C(/C)NC=S.NCCCCC(NC(=O)CNC(=O)CN)C(=O)O |
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| InChI | InChI=1S/C10H20N4O4.C5H10N2S/c11-4-2-1-3-7(10(17)18)14-9(16)6-13-8(15)5-12;1-5(3-6-2)7-4-8/h7H,1-6,11-12H2,(H,13,15)(H,14,16)(H,17,18);3-4,6H,1-2H3,(H,7,8)/b;5-3- |
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| InChIKey | ACDNOJAQLZPVPJ-PJAIOPLOSA-N |
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| XLogP | -1.63 |
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| TPSA | 171.60 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 390.51 |
| LogP ≤ 5 | -1.63 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide?
The IUPAC name of 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide (CID 166091250) is 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide.
What is the SMILES notation for 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide?
The canonical SMILES for 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide is CN/C=C(/C)NC=S.NCCCCC(NC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide?
The InChIKey is ACDNOJAQLZPVPJ-PJAIOPLOSA-N. The full InChI is InChI=1S/C10H20N4O4.C5H10N2S/c11-4-2-1-3-7(10(17)18)14-9(16)6-13-8(15)5-12;1-5(3-6-2)7-4-8/h7H,1-6,11-12H2,(H,13,15)(H,14,16)(H,17,18);3-4,6H,1-2H3,(H,7,8)/b;5-3-.
What are the key properties of 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide?
6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide has a molecular weight of 390.51 g/mol, XLogP of -1.63, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid;N-[(Z)-1-(methylamino)prop-1-en-2-yl]methanethioamide is sourced from PubChem (CID 166091250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).