4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid

C23H37NO4S — CID 88943883

About 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid

4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid (PubChem CID 88943883) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
• PubChem CID: 88943883
• Molecular Formula: C23H37NO4S
• Molecular Weight: 423.62 g/mol
• Exact Mass: 423.24
• IUPAC Name: 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
• SMILES: C=C(CCC(=O)O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C23H37NO4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)14-15-29-16-21(23(27)28)24-20(5)12-13-22(25)26/h8,10,14,21,24H,5-7,9,11-13,15-16H2,1-4H3,(H,25,26)(H,27,28)/b18-10+,19-14+/t21-/m0/s1
• InChIKey: CTDPXOPQGBTBNG-QFBKQBAQSA-N
• XLogP: 5.56
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.62
LogP ≤ 5	5.56
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 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid?

The IUPAC name of 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid (CID 88943883) is 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid.

What is the SMILES notation for 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid?

The canonical SMILES for 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid is C=C(CCC(=O)O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid?

The InChIKey is CTDPXOPQGBTBNG-QFBKQBAQSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)14-15-29-16-21(23(27)28)24-20(5)12-13-22(25)26/h8,10,14,21,24H,5-7,9,11-13,15-16H2,1-4H3,(H,25,26)(H,27,28)/b18-10+,19-14+/t21-/m0/s1.

What are the key properties of 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid?

4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid has a molecular weight of 423.62 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid is sourced from PubChem (CID 88943883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).