[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate

C18H22BrNO7 — CID 101481391

IUPAC[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](CBr)OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H22BrNO7/c1-11(21)25-15(9-19)16(26-12(2)22)17(27-13(3)23)18(24)20-10-14-7-5-4-6-8-14/h4-8,15-17H,9-10H2,1-3H3,(H,20,24)/t15-,16-,17-/m1/s1
InChIKeyUDTOCLGCEXPWMI-BRWVUGGUSA-N
MW444.28 g/mol
LogP1.49
Rot. Bonds9

About [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate

[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate (PubChem CID 101481391) has the molecular formula C18H22BrNO7 and a molecular weight of 444.28 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate
PubChem CID101481391
Molecular FormulaC18H22BrNO7
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC Name[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](CBr)OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H22BrNO7/c1-11(21)25-15(9-19)16(26-12(2)22)17(27-13(3)23)18(24)20-10-14-7-5-4-6-8-14/h4-8,15-17H,9-10H2,1-3H3,(H,20,24)/t15-,16-,17-/m1/s1
InChIKeyUDTOCLGCEXPWMI-BRWVUGGUSA-N
XLogP1.49
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 170031030
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
[1-(benzylamino)-3-hydroxy-4,4-dimethyl-1-oxopentan-2-yl] carbamate
CID 166791710
methyl 4-[[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 25003955
N-benzyl-2-methylpropanamide;methane
CID 160760567
sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
CID 157480609
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 134422478
2-azido-N-benzylpropanamide
CID 73205195

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate?
The IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate (CID 101481391) is [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate is CC(=O)O[C@H]([C@@H](CBr)OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate?
The InChIKey is UDTOCLGCEXPWMI-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H22BrNO7/c1-11(21)25-15(9-19)16(26-12(2)22)17(27-13(3)23)18(24)20-10-14-7-5-4-6-8-14/h4-8,15-17H,9-10H2,1-3H3,(H,20,24)/t15-,16-,17-/m1/s1.
What are the key properties of [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate?
[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate has a molecular weight of 444.28 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 101481391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).