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

C26H44N2O4S — CID 173050794

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

2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 173050794) has the molecular formula C26H44N2O4S and a molecular weight of 480.72 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• PubChem CID: 173050794
• Molecular Formula: C26H44N2O4S
• Molecular Weight: 480.72 g/mol
• Exact Mass: 480.30
• IUPAC Name: 2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C26H44N2O4S/c1-8-21(6)24(27-22(7)29)25(30)28-23(26(31)32)17-33-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,8-10,12,14,16-17H2,1-7H3,(H,27,29)(H,28,30)(H,31,32)/t21-,23?,24-/m0/s1
• InChIKey: RIROITDGBKARPP-LMOFDZDWSA-N
• XLogP: 5.26
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 173050794) is 2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

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

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

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

The InChIKey is RIROITDGBKARPP-LMOFDZDWSA-N. The full InChI is InChI=1S/C26H44N2O4S/c1-8-21(6)24(27-22(7)29)25(30)28-23(26(31)32)17-33-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,8-10,12,14,16-17H2,1-7H3,(H,27,29)(H,28,30)(H,31,32)/t21-,23?,24-/m0/s1.

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

2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 480.72 g/mol, XLogP of 5.26, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 173050794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).