[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate

C20H31NO11 — CID 42531711

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate
SMILESCCCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H31NO11/c1-7-8-9-21-20(27)19(32-15(6)26)18(31-14(5)25)17(30-13(4)24)16(29-12(3)23)10-28-11(2)22/h16-19H,7-10H2,1-6H3,(H,21,27)/t16-,17+,18+,19-/m1/s1
InChIKeyNJCRMTXMZCIROW-YDZRNGNQSA-N
MW461.46 g/mol
LogP0.19
Rot. Bonds13

About [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate

[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate (PubChem CID 42531711) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate
PubChem CID42531711
Molecular FormulaC20H31NO11
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate
SMILESCCCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H31NO11/c1-7-8-9-21-20(27)19(32-15(6)26)18(31-14(5)25)17(30-13(4)24)16(29-12(3)23)10-28-11(2)22/h16-19H,7-10H2,1-6H3,(H,21,27)/t16-,17+,18+,19-/m1/s1
InChIKeyNJCRMTXMZCIROW-YDZRNGNQSA-N
XLogP0.19
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate (CID 42531711) is [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate is CCCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate?
The InChIKey is NJCRMTXMZCIROW-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H31NO11/c1-7-8-9-21-20(27)19(32-15(6)26)18(31-14(5)25)17(30-13(4)24)16(29-12(3)23)10-28-11(2)22/h16-19H,7-10H2,1-6H3,(H,21,27)/t16-,17+,18+,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate?
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate has a molecular weight of 461.46 g/mol, XLogP of 0.19, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(butylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 42531711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).