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Athena Athena

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CAS 608141-43-1 manufacturers and suppliers on PharmaCompass

PharmaCompass
KJZXYHPZWRDLAR-JIJBYVMQSA-N
Also known as: Amy38837, Bcp10904
Molecular Formula
C20H34N2O7S
Molecular Weight
446.6  g/mol
InChI Key
KJZXYHPZWRDLAR-JIJBYVMQSA-N

1 2D Structure

KJZXYHPZWRDLAR-JIJBYVMQSA-N

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-acetamido-4-methylpentanoate;[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
2.1.2 InChI
InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1
2.1.3 InChI Key
KJZXYHPZWRDLAR-JIJBYVMQSA-N
2.1.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)[NH3+])OC.CC(C)CC(C(=O)[O-])NC(=O)C
2.1.5 Isomeric SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)[NH3+])OC.CC(C)C[C@@H](C(=O)[O-])NC(=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Amy38837

2. Bcp10904

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 446.6 g/mol
Molecular Formula C20H34N2O7S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass446.20867260 g/mol
Monoisotopic Mass446.20867260 g/mol
Topological Polar Surface Area158 Ų
Heavy Atom Count30
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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