1 2D Structure

2D Structure

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 Formula	C₂₀H₃₄N₂O₇S
Molecular Weight	446.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	446.20867260 g/mol
Monoisotopic Mass	446.20867260 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	510
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

CAS 608141-43-1

CAS 608141-43-1

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