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

C21H27NO10 — CID 98342150

IUPAC[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
SMILESCCOc1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1
InChIInChI=1S/C21H27NO10/c1-6-28-17-9-7-16(8-10-17)22-21(27)20(32-15(5)26)19(31-14(4)25)18(30-13(3)24)11-29-12(2)23/h7-10,18-20H,6,11H2,1-5H3,(H,22,27)/t18-,19-,20-/m0/s1
InChIKeyUHXGPWFXJFJKPE-UFYCRDLUSA-N
MW453.44 g/mol
LogP1.38
Rot. Bonds11

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

[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate (PubChem CID 98342150) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
PubChem CID98342150
Molecular FormulaC21H27NO10
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Name[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
SMILESCCOc1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1
InChIInChI=1S/C21H27NO10/c1-6-28-17-9-7-16(8-10-17)22-21(27)20(32-15(5)26)19(31-14(4)25)18(30-13(3)24)11-29-12(2)23/h7-10,18-20H,6,11H2,1-5H3,(H,22,27)/t18-,19-,20-/m0/s1
InChIKeyUHXGPWFXJFJKPE-UFYCRDLUSA-N
XLogP1.38
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
CID 98175699
[(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
ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
CID 99693639
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
2-[(4-ethoxyphenyl)methylamino]butyl acetate
CID 82533219
2-(carbamoylamino)-N-[4-(4-ethoxyphenoxy)phenyl]propanamide
CID 18159437
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate?
The IUPAC name of [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate (CID 98342150) is [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate?
The canonical SMILES for [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate is CCOc1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1.
What is the InChIKey of [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate?
The InChIKey is UHXGPWFXJFJKPE-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H27NO10/c1-6-28-17-9-7-16(8-10-17)22-21(27)20(32-15(5)26)19(31-14(4)25)18(30-13(3)24)11-29-12(2)23/h7-10,18-20H,6,11H2,1-5H3,(H,22,27)/t18-,19-,20-/m0/s1.
What are the key properties of [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate?
[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate has a molecular weight of 453.44 g/mol, XLogP of 1.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 98342150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).