2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C33H63N3O7S — CID 90284934

About 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 90284934) has the molecular formula C33H63N3O7S and a molecular weight of 645.95 g/mol. Its IUPAC name is 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 90284934
• Molecular Formula: C33H63N3O7S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 645.44
• IUPAC Name: 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCSCC(NC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H63N3O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(37)34-22-23-44-25-27(36-31(41)43-33(5,6)7)29(38)35-26(30(39)40)24-42-32(2,3)4/h26-27H,8-25H2,1-7H3,(H,34,37)(H,35,38)(H,36,41)(H,39,40)
• InChIKey: WFLRZDKTMGROGV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 90284934) is 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

What is the SMILES notation for 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CCCCCCCCCCCCCCCC(=O)NCCSCC(NC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is WFLRZDKTMGROGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(37)34-22-23-44-25-27(36-31(41)43-33(5,6)7)29(38)35-26(30(39)40)24-42-32(2,3)4/h26-27H,8-25H2,1-7H3,(H,34,37)(H,35,38)(H,36,41)(H,39,40).

What are the key properties of 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 645.95 g/mol, XLogP of 6.59, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 90284934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).