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

C19H22ClNO9 — CID 41299707

IUPAC[(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO9/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+/m1/s1
InChIKeyMEUXRWPSGKEJIB-KURKYZTESA-N
MW443.84 g/mol
LogP1.64
Rot. Bonds9

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

[(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate (PubChem CID 41299707) has the molecular formula C19H22ClNO9 and a molecular weight of 443.84 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate
PubChem CID41299707
Molecular FormulaC19H22ClNO9
Molecular Weight443.84 g/mol
Exact Mass443.10
IUPAC Name[(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO9/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+/m1/s1
InChIKeyMEUXRWPSGKEJIB-KURKYZTESA-N
XLogP1.64
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
The IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate (CID 41299707) is [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-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(Cl)cc1.
What is the InChIKey of [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
The InChIKey is MEUXRWPSGKEJIB-KURKYZTESA-N. The full InChI is InChI=1S/C19H22ClNO9/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+/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
[(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate has a molecular weight of 443.84 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 41299707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).