CAS 302825-76-9

1 2D Structure

CAS 302825-76-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid;(1S)-1-phenylethanamine

2.1.2 InChI

InChI=1S/C16H21NO4.C8H11N/c1-11(2)16(10-17,8-7-15(18)19)12-5-6-13(20-3)14(9-12)21-4;1-7(9)8-5-3-2-4-6-8/h5-6,9,11H,7-8H2,1-4H3,(H,18,19);2-7H,9H2,1H3/t16-;7-/m00/s1

2.1.3 InChI Key

VNKDXBXOHWCAIP-PIUSWTIESA-N

2.1.4 Canonical SMILES

CC(C)C(CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC.CC(C1=CC=CC=C1)N

2.1.5 Isomeric SMILES

C[C@@H](C1=CC=CC=C1)N.CC(C)[C@](CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid80858561

2.3 Create Date

2013-11-01

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂N₂O₄
Molecular Weight	412.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	412.23620751 g/mol
Monoisotopic Mass	412.23620751 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	475
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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