[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate

C21H26N2O10 — CID 140874692

About [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate

[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 140874692) has the molecular formula C21H26N2O10 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 140874692
• Molecular Formula: C21H26N2O10
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.16
• IUPAC Name: [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC(C)=O)[C@@H](NC(=O)c2ccccc2N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H26N2O10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-7-5-6-8-15(14)22/h5-8,16-19,21H,9,22H2,1-4H3,(H,23,28)/t16?,17-,18+,19+,21?/m0/s1
• InChIKey: SWDIUPMIHVGBBG-LWLVAEKPSA-N
• XLogP: 0.08
• TPSA: 169.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate (CID 140874692) is [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)[C@@H](NC(=O)c2ccccc2N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is SWDIUPMIHVGBBG-LWLVAEKPSA-N. The full InChI is InChI=1S/C21H26N2O10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-7-5-6-8-15(14)22/h5-8,16-19,21H,9,22H2,1-4H3,(H,23,28)/t16?,17-,18+,19+,21?/m0/s1.

What are the key properties of [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?

[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 466.44 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140874692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).