(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C26H46N2O3S — CID 87301259

About (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 87301259) has the molecular formula C26H46N2O3S and a molecular weight of 466.73 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 87301259
• Molecular Formula: C26H46N2O3S
• Molecular Weight: 466.73 g/mol
• Exact Mass: 466.32
• IUPAC Name: (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC[C@H](C)[C@@H](CN[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)NC(C)=O
• InChI: InChI=1S/C26H46N2O3S/c1-8-22(6)24(28-23(7)29)17-27-25(26(30)31)18-32-16-15-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,15,22,24-25,27H,8-10,12,14,16-18H2,1-7H3,(H,28,29)(H,30,31)/b20-13+,21-15+/t22-,24+,25-/m0/s1
• InChIKey: OCKVWNARUCWDLX-YOTHLCHISA-N
• XLogP: 5.73
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.73
LogP ≤ 5	5.73
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 (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 87301259) is (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC[C@H](C)[C@@H](CN[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)NC(C)=O.

What is the InChIKey of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is OCKVWNARUCWDLX-YOTHLCHISA-N. The full InChI is InChI=1S/C26H46N2O3S/c1-8-22(6)24(28-23(7)29)17-27-25(26(30)31)18-32-16-15-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,15,22,24-25,27H,8-10,12,14,16-18H2,1-7H3,(H,28,29)(H,30,31)/b20-13+,21-15+/t22-,24+,25-/m0/s1.

What are the key properties of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 466.73 g/mol, XLogP of 5.73, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 87301259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).