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

C20H25NO9 — CID 7272458

IUPAC[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26)/t17-,18+,19+/m1/s1
InChIKeyNYTKUUCESWSZKP-QYZOEREBSA-N
MW423.42 g/mol
LogP1.29
Rot. Bonds9

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

[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate (PubChem CID 7272458) has the molecular formula C20H25NO9 and a molecular weight of 423.42 g/mol. Its IUPAC name is [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
PubChem CID7272458
Molecular FormulaC20H25NO9
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26)/t17-,18+,19+/m1/s1
InChIKeyNYTKUUCESWSZKP-QYZOEREBSA-N
XLogP1.29
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.29
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

[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
[(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
[(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
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[2,3,4,5-tetraacetyloxy-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl] acetate
CID 5234259
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
The IUPAC name of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate (CID 7272458) is [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
The canonical SMILES for [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-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(C)cc1.
What is the InChIKey of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
The InChIKey is NYTKUUCESWSZKP-QYZOEREBSA-N. The full InChI is InChI=1S/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26)/t17-,18+,19+/m1/s1.
What are the key properties of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate has a molecular weight of 423.42 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 7272458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).