2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane

C28H50N2O5S — CID 143996644

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane (PubChem CID 143996644) has the molecular formula C28H50N2O5S and a molecular weight of 526.78 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane.

Molecular Properties

• Compound Name: 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
• PubChem CID: 143996644
• Molecular Formula: C28H50N2O5S
• Molecular Weight: 526.78 g/mol
• Exact Mass: 526.34
• IUPAC Name: 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)O.CCC
• InChI: InChI=1S/C25H42N2O5S.C3H8/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-33-17-21(23(29)30)27-22(28)16-26-24(31)32-25(5,6)7;1-3-2/h10,12,14,21H,8-9,11,13,15-17H2,1-7H3,(H,26,31)(H,27,28)(H,29,30);3H2,1-2H3/b19-12+,20-14+
• InChIKey: STXMMYNSBYCQOF-LCGKFOMVSA-N
• XLogP: 6.65
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.78
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
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 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane?

The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane (CID 143996644) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane.

What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane?

The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)O.CCC.

What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane?

The InChIKey is STXMMYNSBYCQOF-LCGKFOMVSA-N. The full InChI is InChI=1S/C25H42N2O5S.C3H8/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-33-17-21(23(29)30)27-22(28)16-26-24(31)32-25(5,6)7;1-3-2/h10,12,14,21H,8-9,11,13,15-17H2,1-7H3,(H,26,31)(H,27,28)(H,29,30);3H2,1-2H3/b19-12+,20-14+;.

What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane?

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane has a molecular weight of 526.78 g/mol, XLogP of 6.65, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane is sourced from PubChem (CID 143996644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).