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

C25H41N3O6S — CID 87525455

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

(2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 87525455) has the molecular formula C25H41N3O6S and a molecular weight of 511.69 g/mol. Its IUPAC name is (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid
• PubChem CID: 87525455
• Molecular Formula: C25H41N3O6S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.27
• IUPAC Name: (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid
• SMILES: CCNC(=O)N[C@H](CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)C(=O)O
• InChI: InChI=1S/C25H41N3O6S/c1-6-26-25(34)28-20(23(30)31)15-22(29)27-21(24(32)33)16-35-14-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3,(H,27,29)(H,30,31)(H,32,33)(H2,26,28,34)/b18-11+,19-13+/t20-,21+/m1/s1
• InChIKey: BGTFXEZQJLIKGM-DURCNQANSA-N
• XLogP: 3.87
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
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 (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid (CID 87525455) is (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid.

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

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

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

The InChIKey is BGTFXEZQJLIKGM-DURCNQANSA-N. The full InChI is InChI=1S/C25H41N3O6S/c1-6-26-25(34)28-20(23(30)31)15-22(29)27-21(24(32)33)16-35-14-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3,(H,27,29)(H,30,31)(H,32,33)(H2,26,28,34)/b18-11+,19-13+/t20-,21+/m1/s1.

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

(2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 511.69 g/mol, XLogP of 3.87, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 87525455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).