(2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C26H46N4O9 — CID 59870868

About (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 59870868) has the molecular formula C26H46N4O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 59870868
• Molecular Formula: C26H46N4O9
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.33
• IUPAC Name: (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)OCC(O)C(O)[C@@H]1OC(C(=O)O)=CC(/N=C(/N)ON)C1NC(C)=O
• InChI: InChI=1S/C26H46N4O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(33)37-16-19(32)23(34)24-22(29-17(2)31)18(30-26(27)39-28)15-20(38-24)25(35)36/h15,18-19,22-24,32,34H,3-14,16,28H2,1-2H3,(H2,27,30)(H,29,31)(H,35,36)/t18?,19?,22?,23?,24-/m1/s1
• InChIKey: IFEQJBDIHIABFK-HKZVOWMYSA-N
• XLogP: 1.40
• TPSA: 216.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 59870868) is (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCCCCCCCCCC(=O)OCC(O)C(O)[C@@H]1OC(C(=O)O)=CC(/N=C(/N)ON)C1NC(C)=O.

What is the InChIKey of (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is IFEQJBDIHIABFK-HKZVOWMYSA-N. The full InChI is InChI=1S/C26H46N4O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(33)37-16-19(32)23(34)24-22(29-17(2)31)18(30-26(27)39-28)15-20(38-24)25(35)36/h15,18-19,22-24,32,34H,3-14,16,28H2,1-2H3,(H2,27,30)(H,29,31)(H,35,36)/t18?,19?,22?,23?,24-/m1/s1.

What are the key properties of (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 558.67 g/mol, XLogP of 1.40, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 59870868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).