About [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium
[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium (PubChem CID 165386931) has the molecular formula C14H23N4O5+
and a molecular weight of 327.36 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium.
Molecular Properties
| Compound Name | [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium |
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| PubChem CID | 165386931 |
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| Molecular Formula | C14H23N4O5+ |
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| Molecular Weight | 327.36 g/mol |
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| Exact Mass | 327.17 |
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| IUPAC Name | [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium |
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| SMILES | C=C(C)C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)C(=C)C)C(=O)O |
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| InChI | InChI=1S/C14H22N4O5/c1-7(2)11(19)16-5-9(15)13(21)18-10(14(22)23)6-17-12(20)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/p+1/t9-,10-/m0/s1 |
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| InChIKey | DPYUBGCOKKUTTQ-UWVGGRQHSA-O |
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| XLogP | -2.45 |
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| TPSA | 152.24 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 23 |
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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 | 327.36 |
| LogP ≤ 5 | -2.45 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium (CID 165386931) is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium is C=C(C)C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)C(=C)C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is DPYUBGCOKKUTTQ-UWVGGRQHSA-O. The full InChI is InChI=1S/C14H22N4O5/c1-7(2)11(19)16-5-9(15)13(21)18-10(14(22)23)6-17-12(20)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/p+1/t9-,10-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium?
[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 327.36 g/mol, XLogP of -2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 165386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).