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Also known as: 183871-36-5, Yl]hydrazine.l-dbta salt, [(2s,3s)-2-(benzyloxy)pentan-3-, A1-01689
Molecular Formula
C30H34N2O9
Molecular Weight
566.6  g/mol
InChI Key
RQTWYDXJQQBAEM-WWGZXINOSA-N

CAS 183871-36-5
1 2D Structure

CAS 183871-36-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3-dibenzoyloxybutanedioic acid;[(2S,3S)-2-phenylmethoxypentan-3-yl]hydrazine
2.1.2 InChI
InChI=1S/C18H14O8.C12H20N2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-3-12(14-13)10(2)15-9-11-7-5-4-6-8-11/h1-10,13-14H,(H,19,20)(H,21,22);4-8,10,12,14H,3,9,13H2,1-2H3/t;10-,12-/m.0/s1
2.1.3 InChI Key
RQTWYDXJQQBAEM-WWGZXINOSA-N
2.1.4 Canonical SMILES
CCC(C(C)OCC1=CC=CC=C1)NN.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
2.1.5 Isomeric SMILES
CC[C@@H]([C@H](C)OCC1=CC=CC=C1)NN.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 183871-36-5

2. Yl]hydrazine.l-dbta Salt

3. [(2s,3s)-2-(benzyloxy)pentan-3-

4. A1-01689

2.3 Create Date
2015-09-01
3 Chemical and Physical Properties
Molecular Weight 566.6 g/mol
Molecular Formula C30H34N2O9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Exact Mass566.22643067 g/mol
Monoisotopic Mass566.22643067 g/mol
Topological Polar Surface Area175 Ų
Heavy Atom Count41
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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