tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate

C36H59NO8S — CID 118263464

About tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate

tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate (PubChem CID 118263464) has the molecular formula C36H59NO8S and a molecular weight of 665.93 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate
• PubChem CID: 118263464
• Molecular Formula: C36H59NO8S
• Molecular Weight: 665.93 g/mol
• Exact Mass: 665.40
• IUPAC Name: tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate
• SMILES: CCCCCCCSCCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H59NO8S/c1-7-8-9-13-16-25-46-26-17-14-11-10-12-15-18-30(36(42,23-24-43-5)34(41)45-35(2,3)4)32(39)37-31(33(40)44-6)27-28-19-21-29(38)22-20-28/h15,18-22,30-31,38,42H,7-14,16-17,23-27H2,1-6H3,(H,37,39)/b18-15+/t30-,31+,36+/m1/s1
• InChIKey: UWIMIFATDWEMOW-YSFPVVQKSA-N
• XLogP: 6.53
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.93
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate (CID 118263464) is tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate.

What is the SMILES notation for tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate?

The canonical SMILES for tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate is CCCCCCCSCCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate?

The InChIKey is UWIMIFATDWEMOW-YSFPVVQKSA-N. The full InChI is InChI=1S/C36H59NO8S/c1-7-8-9-13-16-25-46-26-17-14-11-10-12-15-18-30(36(42,23-24-43-5)34(41)45-35(2,3)4)32(39)37-31(33(40)44-6)27-28-19-21-29(38)22-20-28/h15,18-22,30-31,38,42H,7-14,16-17,23-27H2,1-6H3,(H,37,39)/b18-15+/t30-,31+,36+/m1/s1.

What are the key properties of tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate?

tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate has a molecular weight of 665.93 g/mol, XLogP of 6.53, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate is sourced from PubChem (CID 118263464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).