About [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid
[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid (PubChem CID 87388631) has the molecular formula C23H44N4O6
and a molecular weight of 472.63 g/mol. Its IUPAC name is [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid.
Molecular Properties
| Compound Name | [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid |
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| PubChem CID | 87388631 |
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| Molecular Formula | C23H44N4O6 |
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| Molecular Weight | 472.63 g/mol |
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| Exact Mass | 472.33 |
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| IUPAC Name | [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid |
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| SMILES | CC(C)C(C=O)NCCCCCCCCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C |
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| InChI | InChI=1S/C23H44N4O6/c1-16(2)18(15-28)24-14-12-10-8-6-5-7-9-11-13-19(26-22(30)31)25-20(17(3)4)21(29)27-23(32)33/h15-20,24-26H,5-14H2,1-4H3,(H,27,29)(H,30,31)(H,32,33)/t18?,19?,20-/m0/s1 |
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| InChIKey | NKJJNKGDARNIJB-MHJFOBGBSA-N |
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| XLogP | 3.31 |
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| TPSA | 156.86 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.63 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid?
The IUPAC name of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid (CID 87388631) is [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid.
What is the SMILES notation for [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid?
The canonical SMILES for [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid is CC(C)C(C=O)NCCCCCCCCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C.
What is the InChIKey of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid?
The InChIKey is NKJJNKGDARNIJB-MHJFOBGBSA-N. The full InChI is InChI=1S/C23H44N4O6/c1-16(2)18(15-28)24-14-12-10-8-6-5-7-9-11-13-19(26-22(30)31)25-20(17(3)4)21(29)27-23(32)33/h15-20,24-26H,5-14H2,1-4H3,(H,27,29)(H,30,31)(H,32,33)/t18?,19?,20-/m0/s1.
What are the key properties of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid?
[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid has a molecular weight of 472.63 g/mol, XLogP of 3.31, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-11-[(3-methyl-1-oxobutan-2-yl)amino]undecyl]carbamic acid is sourced from PubChem (CID 87388631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).