L-glycero-beta-D-allo-Heptopyranuronic acid, 6-deoxy-6-(((1,1-dimethylethoxy)carbonyl)amino)-, methyl ester, 1,2,3,4-tetraacetate

HCID 178341

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Basic information

CAS: 136489-92-4
Standard SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: MLQPGPZCOQDBBV-DWYCWXKBSA-N
Molecular formula: C21H31NO13
Average molar mass: 505.5 g/mol
Monoisotopic mass: 505.17954004

Names & identifiers

Preferred name: L-glycero-beta-D-allo-Heptopyranuronic acid, 6-deoxy-6-(((1,1-dimethylethoxy)carbonyl)amino)-, methyl ester, 1,2,3,4-tetraacetate
IUPAC: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]acetate

Names & synonyms

136489-92-4L-glycero-beta-D-allo-Heptopyranuronic acid, 6-deoxy-6-(((1,1-dimethylethoxy)carbonyl)amino)-, methyl ester, 1,2,3,4-tetraacetateDTXSID30159813methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]acetateMethyl 1,2,3,4-tetra-O-acetyl-6-[(tert-butoxycarbonyl)amino]-6-deoxy-D-glycero-beta-D-allo-heptopyranuronate

Database identifiers

CAS: 136489-92-4
PubChem CID: 178341
DTXSID: DTXSID30159813
Nikkaji: J454.162F

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 179 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 13
Rotatable bonds: 14
Heavy atoms: 35
Formal charge: 0
Complexity: 834

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