2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C25H44N2O5S2 — CID 75148595

About 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 75148595) has the molecular formula C25H44N2O5S2 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• PubChem CID: 75148595
• Molecular Formula: C25H44N2O5S2
• Molecular Weight: 516.77 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• SMILES: CCC(C)C(NS(C)(=O)=O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C25H44N2O5S2/c1-8-21(6)23(27-34(7,31)32)24(28)26-22(25(29)30)17-33-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21-23,27H,8-10,12,14,16-17H2,1-7H3,(H,26,28)(H,29,30)
• InChIKey: MOSLTBORJKLTOS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The IUPAC name of 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 75148595) is 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

What is the SMILES notation for 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The canonical SMILES for 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CCC(C)C(NS(C)(=O)=O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The InChIKey is MOSLTBORJKLTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O5S2/c1-8-21(6)23(27-34(7,31)32)24(28)26-22(25(29)30)17-33-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21-23,27H,8-10,12,14,16-17H2,1-7H3,(H,26,28)(H,29,30).

What are the key properties of 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 516.77 g/mol, XLogP of 4.67, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 75148595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).