About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 7048566) has the molecular formula C18H34N4O6
and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid |
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| PubChem CID | 7048566 |
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| Molecular Formula | C18H34N4O6 |
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| Molecular Weight | 402.49 g/mol |
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| Exact Mass | 402.25 |
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| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid |
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| SMILES | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)O |
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| InChI | InChI=1S/C18H34N4O6/c1-9(2)6-12(19)16(25)22-14(8-23)17(26)20-11(5)15(24)21-13(18(27)28)7-10(3)4/h9-14,23H,6-8,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-/m0/s1 |
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| InChIKey | IMIVWAUMTAIVPJ-XUXIUFHCSA-N |
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| XLogP | -1.04 |
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| TPSA | 170.85 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 402.49 |
| LogP ≤ 5 | -1.04 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 7048566) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is IMIVWAUMTAIVPJ-XUXIUFHCSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-9(2)6-12(19)16(25)22-14(8-23)17(26)20-11(5)15(24)21-13(18(27)28)7-10(3)4/h9-14,23H,6-8,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 402.49 g/mol, XLogP of -1.04, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 7048566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).