(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C27H39NO5S2 — CID 42612760

About (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 42612760) has the molecular formula C27H39NO5S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 42612760
• Molecular Formula: C27H39NO5S2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.23
• IUPAC Name: (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H39NO5S2/c1-21(2)10-8-11-22(3)12-9-13-23(4)16-18-34-20-25(27(30)31)28-26(29)17-19-35(32,33)24-14-6-5-7-15-24/h5-7,10,12,14-16,25H,8-9,11,13,17-20H2,1-4H3,(H,28,29)(H,30,31)/b22-12+,23-16+/t25-/m0/s1
• InChIKey: WVDOKXVKNZYEFT-IMVJZRCSSA-N
• XLogP: 5.57
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 42612760) is (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

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

The canonical SMILES for (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O.

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

The InChIKey is WVDOKXVKNZYEFT-IMVJZRCSSA-N. The full InChI is InChI=1S/C27H39NO5S2/c1-21(2)10-8-11-22(3)12-9-13-23(4)16-18-34-20-25(27(30)31)28-26(29)17-19-35(32,33)24-14-6-5-7-15-24/h5-7,10,12,14-16,25H,8-9,11,13,17-20H2,1-4H3,(H,28,29)(H,30,31)/b22-12+,23-16+/t25-/m0/s1.

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

(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 521.75 g/mol, XLogP of 5.57, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 42612760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).