About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 14878419) has the molecular formula C14H22N4O7
and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid |
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| PubChem CID | 14878419 |
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| Molecular Formula | C14H22N4O7 |
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| Molecular Weight | 358.35 g/mol |
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| Exact Mass | 358.15 |
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| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid |
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| SMILES | COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O |
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| InChI | InChI=1S/C14H22N4O7/c1-7(15)12(21)18-9(13(22)17-8(2)14(23)24)6-16-10(19)4-5-11(20)25-3/h4-5,7-9H,6,15H2,1-3H3,(H,16,19)(H,17,22)(H,18,21)(H,23,24)/b5-4+/t7-,8-,9-/m0/s1 |
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| InChIKey | JXVYCHVTBDTJEL-NNOMOCGJSA-N |
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| XLogP | -2.75 |
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| TPSA | 176.92 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 25 |
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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 | 358.35 |
| LogP ≤ 5 | -2.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid (CID 14878419) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is JXVYCHVTBDTJEL-NNOMOCGJSA-N. The full InChI is InChI=1S/C14H22N4O7/c1-7(15)12(21)18-9(13(22)17-8(2)14(23)24)6-16-10(19)4-5-11(20)25-3/h4-5,7-9H,6,15H2,1-3H3,(H,16,19)(H,17,22)(H,18,21)(H,23,24)/b5-4+/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 358.35 g/mol, XLogP of -2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 14878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).