94231-83-1 Purity
96%
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Specification
The molecular formula is C11H20NO8S.
It was created on August 20, 2009.
The molecular weight is 326.35 g/mol.
The IUPAC Name is (2S)-4-methylsulfanyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoate.
The Canonical SMILES is CSCCC(C(=O)[O-])NC(=O)C(C(C(C(CO)O)O)O)O.
The InChI is InChI=1S/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20)/p-1/t5-,6+,7+,8-,9+/m0/s1.
The CAS number is 94231-87-5.
There are 6 hydrogen bond donor counts.
The hydrogen bond acceptor count is 9.
There are 5 defined atom stereocenter counts.