About tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate (PubChem CID 88547626) has the molecular formula C28H38ClNO6S
and a molecular weight of 552.13 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate |
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| PubChem CID | 88547626 |
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| Molecular Formula | C28H38ClNO6S |
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| Molecular Weight | 552.13 g/mol |
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| Exact Mass | 551.21 |
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| IUPAC Name | tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate |
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| SMILES | CCC[C@@](C=O)(CCc1ccc(Sc2cc(OCC)ccc2OCOC)cc1Cl)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H38ClNO6S/c1-7-14-28(18-31,30-26(32)36-27(3,4)5)15-13-20-9-11-22(17-23(20)29)37-25-16-21(34-8-2)10-12-24(25)35-19-33-6/h9-12,16-18H,7-8,13-15,19H2,1-6H3,(H,30,32)/t28-/m0/s1 |
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| InChIKey | MUSVCOXSVCUKKR-NDEPHWFRSA-N |
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| XLogP | 7.07 |
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| TPSA | 83.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.13 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate (CID 88547626) is tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate is CCC[C@@](C=O)(CCc1ccc(Sc2cc(OCC)ccc2OCOC)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
The InChIKey is MUSVCOXSVCUKKR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38ClNO6S/c1-7-14-28(18-31,30-26(32)36-27(3,4)5)15-13-20-9-11-22(17-23(20)29)37-25-16-21(34-8-2)10-12-24(25)35-19-33-6/h9-12,16-18H,7-8,13-15,19H2,1-6H3,(H,30,32)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate has a molecular weight of 552.13 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate is sourced from PubChem (CID 88547626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).