(2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C31H40N2O3S — CID 123430277

About (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

(2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 123430277) has the molecular formula C31H40N2O3S and a molecular weight of 520.74 g/mol. Its IUPAC name is (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• PubChem CID: 123430277
• Molecular Formula: C31H40N2O3S
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.28
• IUPAC Name: (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)N(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C31H40N2O3S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-37-23-29(30(34)35)32-31(36)33(27-17-7-5-8-18-27)28-19-9-6-10-20-28/h5-10,13,15,17-21,29H,11-12,14,16,22-23H2,1-4H3,(H,32,36)(H,34,35)/t29-/m0/s1
• InChIKey: IFDBGPMIIPTPKA-LJAQVGFWSA-N
• XLogP: 8.14
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The IUPAC name of (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 123430277) is (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

What is the SMILES notation for (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The canonical SMILES for (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)N(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

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

What are the key properties of (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

(2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 520.74 g/mol, XLogP of 8.14, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 123430277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).