[(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate

C18H32N3O10P — CID 88934443

About [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate

[(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate (PubChem CID 88934443) has the molecular formula C18H32N3O10P and a molecular weight of 481.44 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate
• PubChem CID: 88934443
• Molecular Formula: C18H32N3O10P
• Molecular Weight: 481.44 g/mol
• Exact Mass: 481.18
• IUPAC Name: [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate
• SMILES: C=CCOP(=O)(OCCNC)OC[C@@H](NC(C)=O)C(=O)NC[C@@H](COC(C)=O)OC(C)=O
• InChI: InChI=1S/C18H32N3O10P/c1-6-8-28-32(26,29-9-7-19-5)30-12-17(21-13(2)22)18(25)20-10-16(31-15(4)24)11-27-14(3)23/h6,16-17,19H,1,7-12H2,2-5H3,(H,20,25)(H,21,22)/t16-,17+,32?/m0/s1
• InChIKey: WFSYUOXVNRXHCM-KZQCBURKSA-N
• XLogP: -0.33
• TPSA: 167.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate?

The IUPAC name of [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate (CID 88934443) is [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate.

What is the SMILES notation for [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate?

The canonical SMILES for [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate is C=CCOP(=O)(OCCNC)OC[C@@H](NC(C)=O)C(=O)NC[C@@H](COC(C)=O)OC(C)=O.

What is the InChIKey of [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate?

The InChIKey is WFSYUOXVNRXHCM-KZQCBURKSA-N. The full InChI is InChI=1S/C18H32N3O10P/c1-6-8-28-32(26,29-9-7-19-5)30-12-17(21-13(2)22)18(25)20-10-16(31-15(4)24)11-27-14(3)23/h6,16-17,19H,1,7-12H2,2-5H3,(H,20,25)(H,21,22)/t16-,17+,32?/m0/s1.

What are the key properties of [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate?

[(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate has a molecular weight of 481.44 g/mol, XLogP of -0.33, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate is sourced from PubChem (CID 88934443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).