1 2D Structure

2D Structure

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 Formula	C₃₀H₃₄N₂O₉
Molecular Weight	566.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	15
Exact Mass	566.22643067 g/mol
Monoisotopic Mass	566.22643067 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 183871-36-5

CAS 183871-36-5

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