(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one

C20H41NO6S — CID 169026533

About (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one

(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one (PubChem CID 169026533) has the molecular formula C20H41NO6S and a molecular weight of 423.62 g/mol. Its IUPAC name is (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

• Compound Name: (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
• PubChem CID: 169026533
• Molecular Formula: C20H41NO6S
• Molecular Weight: 423.62 g/mol
• Exact Mass: 423.27
• IUPAC Name: (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
• SMILES: COCCOCCOCCOCC(O)CSCC[C@H](NC(C)C)C(=O)C(C)C
• InChI: InChI=1S/C20H41NO6S/c1-16(2)20(23)19(21-17(3)4)6-13-28-15-18(22)14-27-12-11-26-10-9-25-8-7-24-5/h16-19,21-22H,6-15H2,1-5H3/t18?,19-/m0/s1
• InChIKey: RJNFLDOOCJNYGA-GGYWPGCISA-N
• XLogP: 1.76
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.62
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?

The IUPAC name of (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one (CID 169026533) is (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one.

What is the SMILES notation for (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?

The canonical SMILES for (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one is COCCOCCOCCOCC(O)CSCC[C@H](NC(C)C)C(=O)C(C)C.

What is the InChIKey of (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?

The InChIKey is RJNFLDOOCJNYGA-GGYWPGCISA-N. The full InChI is InChI=1S/C20H41NO6S/c1-16(2)20(23)19(21-17(3)4)6-13-28-15-18(22)14-27-12-11-26-10-9-25-8-7-24-5/h16-19,21-22H,6-15H2,1-5H3/t18?,19-/m0/s1.

What are the key properties of (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?

(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 423.62 g/mol, XLogP of 1.76, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 169026533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).