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

C19H22BrNO9 — CID 41024598

IUPAC[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26)/t16-,17+,18-/m0/s1
InChIKeyPBVURRRHYQPZOW-KSZLIROESA-N
MW488.29 g/mol
LogP1.75
Rot. Bonds9

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

[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate (PubChem CID 41024598) has the molecular formula C19H22BrNO9 and a molecular weight of 488.29 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
PubChem CID41024598
Molecular FormulaC19H22BrNO9
Molecular Weight488.29 g/mol
Exact Mass487.05
IUPAC Name[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26)/t16-,17+,18-/m0/s1
InChIKeyPBVURRRHYQPZOW-KSZLIROESA-N
XLogP1.75
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 51.75
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,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[(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
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(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
[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate
CID 5234259
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate
CID 162426095
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 7035495
[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529
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,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate?
The IUPAC name of [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate (CID 41024598) is [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate?
The canonical SMILES for [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate?
The InChIKey is PBVURRRHYQPZOW-KSZLIROESA-N. The full InChI is InChI=1S/C19H22BrNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26)/t16-,17+,18-/m0/s1.
What are the key properties of [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate?
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate has a molecular weight of 488.29 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 41024598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).