[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate

C13H19NO9 — CID 2729263

IUPAC[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O
InChIInChI=1S/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/t10-,11-,12-/m1/s1
InChIKeyROIBCZSXRLWQBI-IJLUTSLNSA-N
MW333.29 g/mol
LogP-1.17
Rot. Bonds8

About [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate

[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate (PubChem CID 2729263) has the molecular formula C13H19NO9 and a molecular weight of 333.29 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
PubChem CID2729263
Molecular FormulaC13H19NO9
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O
InChIInChI=1S/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/t10-,11-,12-/m1/s1
InChIKeyROIBCZSXRLWQBI-IJLUTSLNSA-N
XLogP-1.17
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate (CID 2729263) is [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O.
What is the InChIKey of [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate?
The InChIKey is ROIBCZSXRLWQBI-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/t10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate?
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate has a molecular weight of 333.29 g/mol, XLogP of -1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate is sourced from PubChem (CID 2729263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).