94071-03-1 Purity
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Specification
The PubChem CID is 7909380.
The molecular formula is C11H21NO8.
The synonyms are N-D-Gluconoyl-L-valine, EINECS 301-806-8, 94071-06-4, and DTXSID30240371.
The molecular weight is 295.29 g/mol.
The IUPAC name is (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid.
The InChI is InChI=1S/C11H21NO8/c1-4(2)6(11(19)20)12-10(18)9(17)8(16)7(15)5(14)3-13/h4-9,13-17H,3H2,1-2H3,(H,12,18)(H,19,20)/t5-,6+,7-,8+,9-/m1/s1.
The InChIKey is ARPJJMSZXXSGRQ-QKCLAQEOSA-N.
The canonical SMILES is CC(C)C(C(=O)O)NC(=O)C(C(C(C(CO)O)O)O)O.
The isomeric SMILES is CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.
The CAS number is 94071-06-4.