3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate

C35H64N4O19P2 — CID 91008042

About 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate

3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate (PubChem CID 91008042) has the molecular formula C35H64N4O19P2 and a molecular weight of 906.85 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate.

Molecular Properties

• Compound Name: 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
• PubChem CID: 91008042
• Molecular Formula: C35H64N4O19P2
• Molecular Weight: 906.85 g/mol
• Exact Mass: 906.36
• IUPAC Name: 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
• SMILES: C=CCOP(=O)(OCCN)OC[C@H](COCC[C@@H](C)OC(C)=O)NC(C)=O.C=CCOP(=O)(OCCNC(=O)CC(=O)O)OC[C@@H](COCC[C@@H](C)OC(C)=O)NC(C)=O
• InChI: InChI=1S/C19H33N2O11P.C16H31N2O8P/c1-5-8-29-33(27,30-10-7-20-18(24)11-19(25)26)31-13-17(21-15(3)22)12-28-9-6-14(2)32-16(4)23;1-5-8-23-27(21,24-10-7-17)25-12-16(18-14(3)19)11-22-9-6-13(2)26-15(4)20/h5,14,17H,1,6-13H2,2-4H3,(H,20,24)(H,21,22)(H,25,26);5,13,16H,1,6-12,17H2,2-4H3,(H,18,19)/t14-,17-,33?;13-,16+,27?/m11/s1
• InChIKey: QTGCJGOOWBSREE-GOAZQQLTSA-N
• XLogP: 1.94
• TPSA: 311.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.85
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?

The IUPAC name of 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate (CID 91008042) is 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate.

What is the SMILES notation for 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?

The canonical SMILES for 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate is C=CCOP(=O)(OCCN)OC[C@H](COCC[C@@H](C)OC(C)=O)NC(C)=O.C=CCOP(=O)(OCCNC(=O)CC(=O)O)OC[C@@H](COCC[C@@H](C)OC(C)=O)NC(C)=O.

What is the InChIKey of 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?

The InChIKey is QTGCJGOOWBSREE-GOAZQQLTSA-N. The full InChI is InChI=1S/C19H33N2O11P.C16H31N2O8P/c1-5-8-29-33(27,30-10-7-20-18(24)11-19(25)26)31-13-17(21-15(3)22)12-28-9-6-14(2)32-16(4)23;1-5-8-23-27(21,24-10-7-17)25-12-16(18-14(3)19)11-22-9-6-13(2)26-15(4)20/h5,14,17H,1,6-13H2,2-4H3,(H,20,24)(H,21,22)(H,25,26);5,13,16H,1,6-12,17H2,2-4H3,(H,18,19)/t14-,17-,33?;13-,16+,27?/m11/s1.

What are the key properties of 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?

3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate has a molecular weight of 906.85 g/mol, XLogP of 1.94, 35 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate is sourced from PubChem (CID 91008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).