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

C31H40N2O3S — CID 42612757

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

(2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 42612757) has the molecular formula C31H40N2O3S and a molecular weight of 520.74 g/mol. Its IUPAC name is (2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 42612757
• Molecular Formula: C31H40N2O3S
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.28
• IUPAC Name: (2R)-2-[(2-anilinobenzoyl)amino]-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)c1ccccc1Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H40N2O3S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-37-22-29(31(35)36)33-30(34)27-18-8-9-19-28(27)32-26-16-6-5-7-17-26/h5-9,12,14,16-20,29,32H,10-11,13,15,21-22H2,1-4H3,(H,33,34)(H,35,36)/b24-14+,25-20+/t29-/m0/s1
• InChIKey: UAEJYCPBBDCBFA-XNZXZYHPSA-N
• XLogP: 7.77
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	7.77
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-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 42612757) is (2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

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

The canonical SMILES for (2R)-2-[(2-anilinobenzoyl)amino]-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)c1ccccc1Nc1ccccc1)C(=O)O.

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

The InChIKey is UAEJYCPBBDCBFA-XNZXZYHPSA-N. The full InChI is InChI=1S/C31H40N2O3S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-37-22-29(31(35)36)33-30(34)27-18-8-9-19-28(27)32-26-16-6-5-7-17-26/h5-9,12,14,16-20,29,32H,10-11,13,15,21-22H2,1-4H3,(H,33,34)(H,35,36)/b24-14+,25-20+/t29-/m0/s1.

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

(2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 520.74 g/mol, XLogP of 7.77, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 42612757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).