About ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 21155850) has the molecular formula C26H33Cl2N3O5
and a molecular weight of 538.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
Molecular Properties
| Compound Name | ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate |
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| PubChem CID | 21155850 |
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| Molecular Formula | C26H33Cl2N3O5 |
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| Molecular Weight | 538.47 g/mol |
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| Exact Mass | 537.18 |
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| IUPAC Name | ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate |
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| SMILES | CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O |
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| InChI | InChI=1S/C26H33Cl2N3O5/c1-3-36-26(35)24(17-20-6-10-22(33)11-7-20)30-25(34)23(29-18(2)32)16-19-4-8-21(9-5-19)31(14-12-27)15-13-28/h4-11,23-24,33H,3,12-17H2,1-2H3,(H,29,32)(H,30,34)/t23-,24-/m0/s1 |
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| InChIKey | SULYQGVAYSECAW-ZEQRLZLVSA-N |
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| XLogP | 3.01 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.47 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 21155850) is ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is SULYQGVAYSECAW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H33Cl2N3O5/c1-3-36-26(35)24(17-20-6-10-22(33)11-7-20)30-25(34)23(29-18(2)32)16-19-4-8-21(9-5-19)31(14-12-27)15-13-28/h4-11,23-24,33H,3,12-17H2,1-2H3,(H,29,32)(H,30,34)/t23-,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 538.47 g/mol, XLogP of 3.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 21155850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).