(2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid

C25H41NO3S — CID 91054428

About (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid (PubChem CID 91054428) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 91054428
• Molecular Formula: C25H41NO3S
• Molecular Weight: 435.67 g/mol
• Exact Mass: 435.28
• IUPAC Name: (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(=O)N(CC=C(C)CC(C=C(C)C)CC=C(C)CCC=C(C)C)[C@@H](CS)C(=O)O
• InChI: InChI=1S/C25H41NO3S/c1-18(2)9-8-10-20(5)11-12-23(15-19(3)4)16-21(6)13-14-26(22(7)27)24(17-30)25(28)29/h9,11,13,15,23-24,30H,8,10,12,14,16-17H2,1-7H3,(H,28,29)/t23?,24-/m0/s1
• InChIKey: RONIQGFNTNVKIT-CGAIIQECSA-N
• XLogP: 6.22
• TPSA: 57.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid (CID 91054428) is (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid is CC(=O)N(CC=C(C)CC(C=C(C)C)CC=C(C)CCC=C(C)C)[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is RONIQGFNTNVKIT-CGAIIQECSA-N. The full InChI is InChI=1S/C25H41NO3S/c1-18(2)9-8-10-20(5)11-12-23(15-19(3)4)16-21(6)13-14-26(22(7)27)24(17-30)25(28)29/h9,11,13,15,23-24,30H,8,10,12,14,16-17H2,1-7H3,(H,28,29)/t23?,24-/m0/s1.

What are the key properties of (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 435.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 91054428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).