About ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate
ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate (PubChem CID 134825280) has the molecular formula C18H32N4O7
and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate |
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| PubChem CID | 134825280 |
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| Molecular Formula | C18H32N4O7 |
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| Molecular Weight | 416.48 g/mol |
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| Exact Mass | 416.23 |
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| IUPAC Name | ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate |
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| SMILES | CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C |
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| InChI | InChI=1S/C18H32N4O7/c1-7-28-14(25)10-19-12(23)8-20-16(26)15(11(2)3)22-13(24)9-21-17(27)29-18(4,5)6/h11,15H,7-10H2,1-6H3,(H,19,23)(H,20,26)(H,21,27)(H,22,24)/t15-/m0/s1 |
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| InChIKey | ZLZXTIVSNPMFIX-HNNXBMFYSA-N |
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| XLogP | -0.55 |
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| TPSA | 151.93 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 416.48 |
| LogP ≤ 5 | -0.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate (CID 134825280) is ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
The InChIKey is ZLZXTIVSNPMFIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-7-28-14(25)10-19-12(23)8-20-16(26)15(11(2)3)22-13(24)9-21-17(27)29-18(4,5)6/h11,15H,7-10H2,1-6H3,(H,19,23)(H,20,26)(H,21,27)(H,22,24)/t15-/m0/s1.
What are the key properties of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate has a molecular weight of 416.48 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 134825280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).