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CAS 302825-76-9 manufacturers and suppliers on PharmaCompass

(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic Acid--(1S)-1-phenylethan-1-amine (1/1)

(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid--(1S)-1-phenylethan-1-amine (1/1)

Chemistry

Chemistry

Manufacturers/Suppliers

1 Suppliers

1 Suppliers

(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid--(1S)-1-phenylethan-1-amine (1/1)

Also known as: Dtxsid80858561

Molecular Formula

C₂₄H₃₂N₂O₄

Molecular Weight

412.5 g/mol

InChI Key

VNKDXBXOHWCAIP-PIUSWTIESA-N

1 2D Structure

(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid--(1S)-1-phenylethan-1-amine (1/1)

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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Driven by passion, our pharmaceutical products, expertise and technologies accelerate our customers’ sm...

Driven by passion, our pharmaceutical products, expertise and technologies accelerate our customers’ small molecule therapeutics into markets across the world. With over 35 years of API development and manufacturing expertise, a growing team of more than 1,200 experts and a strong presence in the USA and Europe, we are tried and trusted across branded and generic API markets. We put all of our energy and experience into being your partner of choice. We create value for customers through manufacturing excellence, reliable quality and innovative science. Our people are the experts that our customers enjoy working with.

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