[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate

C16H31N3O7S — CID 89435155

About [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 89435155) has the molecular formula C16H31N3O7S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
• PubChem CID: 89435155
• Molecular Formula: C16H31N3O7S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.19
• IUPAC Name: [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
• SMILES: CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCN)OC(C)=O
• InChI: InChI=1S/C16H31N3O7S/c1-12(20)25-9-14(26-13(2)21)10-27-11-15(18)16(22)19-4-6-24-8-7-23-5-3-17/h14-15H,3-11,17-18H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: TWCGYUIZLQLVGE-CABCVRRESA-N
• XLogP: -1.35
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?

The IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate (CID 89435155) is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate.

What is the SMILES notation for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?

The canonical SMILES for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCN)OC(C)=O.

What is the InChIKey of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?

The InChIKey is TWCGYUIZLQLVGE-CABCVRRESA-N. The full InChI is InChI=1S/C16H31N3O7S/c1-12(20)25-9-14(26-13(2)21)10-27-11-15(18)16(22)19-4-6-24-8-7-23-5-3-17/h14-15H,3-11,17-18H2,1-2H3,(H,19,22)/t14-,15+/m1/s1.

What are the key properties of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 409.51 g/mol, XLogP of -1.35, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 89435155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).