methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C12H19Br2NO8 — CID 134937101

IUPACmethyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(Br)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1Br
InChIInChI=1S/C12H19Br2NO8/c1-4(17)15-6-8(20)10(13)12(14,11(21)22-2)23-9(6)7(19)5(18)3-16/h5-10,16,18-20H,3H2,1-2H3,(H,15,17)/t5-,6-,7-,8-,9-,10+,12+/m1/s1
InChIKeyNORBADLYLQWXHJ-LLXLWUBISA-N
MW465.09 g/mol
LogP-2.01
Rot. Bonds5

About methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 134937101) has the molecular formula C12H19Br2NO8 and a molecular weight of 465.09 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID134937101
Molecular FormulaC12H19Br2NO8
Molecular Weight465.09 g/mol
Exact Mass462.95
IUPAC Namemethyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(Br)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1Br
InChIInChI=1S/C12H19Br2NO8/c1-4(17)15-6-8(20)10(13)12(14,11(21)22-2)23-9(6)7(19)5(18)3-16/h5-10,16,18-20H,3H2,1-2H3,(H,15,17)/t5-,6-,7-,8-,9-,10+,12+/m1/s1
InChIKeyNORBADLYLQWXHJ-LLXLWUBISA-N
XLogP-2.01
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.09
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174895068
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 165340144
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134973404
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 134937101) is methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(Br)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1Br.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is NORBADLYLQWXHJ-LLXLWUBISA-N. The full InChI is InChI=1S/C12H19Br2NO8/c1-4(17)15-6-8(20)10(13)12(14,11(21)22-2)23-9(6)7(19)5(18)3-16/h5-10,16,18-20H,3H2,1-2H3,(H,15,17)/t5-,6-,7-,8-,9-,10+,12+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 465.09 g/mol, XLogP of -2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).