2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid

C59H111N3O9S — CID 90740190

About 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid

2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid (PubChem CID 90740190) has the molecular formula C59H111N3O9S and a molecular weight of 1038.62 g/mol. Its IUPAC name is 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 90740190
• Molecular Formula: C59H111N3O9S
• Molecular Weight: 1038.62 g/mol
• Exact Mass: 1037.80
• IUPAC Name: 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(C)C(=O)NCC(=O)O
• InChI: InChI=1S/C59H111N3O9S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-54(63)62-53(59(69)61-51(4)58(68)60-47-55(64)65)50-72-49-52(71-57(67)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)48-70-56(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h51-53H,5-50H2,1-4H3,(H,60,68)(H,61,69)(H,62,63)(H,64,65)/t51?,52-,53?/m1/s1
• InChIKey: MELKZHAKCJIPSL-BVDYQVGHSA-N
• XLogP: 14.81
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 55
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.62
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid (CID 90740190) is 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid is CCCCCCCCCCCCCCCC(=O)NC(CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid?

The InChIKey is MELKZHAKCJIPSL-BVDYQVGHSA-N. The full InChI is InChI=1S/C59H111N3O9S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-54(63)62-53(59(69)61-51(4)58(68)60-47-55(64)65)50-72-49-52(71-57(67)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)48-70-56(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h51-53H,5-50H2,1-4H3,(H,60,68)(H,61,69)(H,62,63)(H,64,65)/t51?,52-,53?/m1/s1.

What are the key properties of 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid?

2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid has a molecular weight of 1038.62 g/mol, XLogP of 14.81, 55 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 90740190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).