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

C22H27NO11 — CID 2817327

IUPAC[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m0/s1
InChIKeyUOVCYSVLSRDMIY-BURNTYAHSA-N
MW481.45 g/mol
LogP0.92
Rot. Bonds11

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

[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate (PubChem CID 2817327) has the molecular formula C22H27NO11 and a molecular weight of 481.45 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
PubChem CID2817327
Molecular FormulaC22H27NO11
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m0/s1
InChIKeyUOVCYSVLSRDMIY-BURNTYAHSA-N
XLogP0.92
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
CID 98342150
[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
CID 98175699
[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate
CID 5234259
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624558
[(2R,3S,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624560
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
CID 10258993
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
CID 99693639

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate (CID 2817327) is [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate?
The InChIKey is UOVCYSVLSRDMIY-BURNTYAHSA-N. The full InChI is InChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate?
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate has a molecular weight of 481.45 g/mol, XLogP of 0.92, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate is sourced from PubChem (CID 2817327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).