About tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140765727) has the molecular formula C27H32N6O5S
and a molecular weight of 552.66 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
Molecular Properties
| Compound Name | tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate |
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| PubChem CID | 140765727 |
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| Molecular Formula | C27H32N6O5S |
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| Molecular Weight | 552.66 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate |
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| SMILES | CC(C)(C)OC(=O)C[C@H](Cn1nnc(-c2ccc(Oc3nc4ccccc4s3)cc2)n1)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H32N6O5S/c1-26(2,3)37-22(34)15-18(28-24(35)38-27(4,5)6)16-33-31-23(30-32-33)17-11-13-19(14-12-17)36-25-29-20-9-7-8-10-21(20)39-25/h7-14,18H,15-16H2,1-6H3,(H,28,35)/t18-/m1/s1 |
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| InChIKey | PXXNOGFFJRRHAO-GOSISDBHSA-N |
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| XLogP | 5.37 |
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| TPSA | 130.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 552.66 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140765727) is tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@H](Cn1nnc(-c2ccc(Oc3nc4ccccc4s3)cc2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PXXNOGFFJRRHAO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-26(2,3)37-22(34)15-18(28-24(35)38-27(4,5)6)16-33-31-23(30-32-33)17-11-13-19(14-12-17)36-25-29-20-9-7-8-10-21(20)39-25/h7-14,18H,15-16H2,1-6H3,(H,28,35)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 552.66 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140765727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).