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

C21H27NO9 — CID 40624558

IUPAC[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-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)cc1C
InChIInChI=1S/C21H27NO9/c1-11-7-8-17(12(2)9-11)22-21(27)20(31-16(6)26)19(30-15(5)25)18(29-14(4)24)10-28-13(3)23/h7-9,18-20H,10H2,1-6H3,(H,22,27)/t18-,19-,20-/m1/s1
InChIKeySNSYWTDXYZISJL-VAMGGRTRSA-N
MW437.45 g/mol
LogP1.60
Rot. Bonds9

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

[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate (PubChem CID 40624558) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
PubChem CID40624558
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-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)cc1C
InChIInChI=1S/C21H27NO9/c1-11-7-8-17(12(2)9-11)22-21(27)20(31-16(6)26)19(30-15(5)25)18(29-14(4)24)10-28-13(3)23/h7-9,18-20H,10H2,1-6H3,(H,22,27)/t18-,19-,20-/m1/s1
InChIKeySNSYWTDXYZISJL-VAMGGRTRSA-N
XLogP1.60
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.60
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)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624560
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate
CID 3518719
2-amino-N-(2,4-dimethylphenyl)-3-methoxypropanamide
CID 81082397
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98053690
[(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
2-amino-N-(2,4-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892717
N-(2,4-dimethylphenyl)carbamoyl fluoride
CID 88833294
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate (CID 40624558) is [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-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)cc1C.
What is the InChIKey of [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
The InChIKey is SNSYWTDXYZISJL-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H27NO9/c1-11-7-8-17(12(2)9-11)22-21(27)20(31-16(6)26)19(30-15(5)25)18(29-14(4)24)10-28-13(3)23/h7-9,18-20H,10H2,1-6H3,(H,22,27)/t18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate has a molecular weight of 437.45 g/mol, XLogP of 1.60, 9 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-(2,4-dimethylanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 40624558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).