AG00IAR8

608141-43-1 | L-Leucine, N-acetyl-, compd. with(aS)-3-ethoxy-4-methoxy-a-[(methylsulfonyl)methyl]benzenemethanamine (1:1)

AG00IAR8

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CAS Number	608141-43-1
Catalog Number	AG00IAR8(AGN-PC-0SXSYF)
Chemical Name	L-Leucine, N-acetyl-, compd. with(aS)-3-ethoxy-4-methoxy-a-[(methylsulfonyl)methyl]benzenemethanamine (1:1)
IUPAC Name	(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
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
InChI Key	KJZXYHPZWRDLAR-JIJBYVMQSA-N
MDL Number	MFCD28167941
Molecular Formula	C20H34N2O7S
Molecular Weight	446.5582
SMILES	O=C(C)N[C@H](C(O)=O)CC(C)C.COC1=CC=C([C@H](N)CS(C)(=O)=O)C=C1OCC
Synonyms	608141-43-1, (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine (S)-2-acetamido-4-methylpentanoate, (S)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine N-acetyl-L-leucine salt, AK340778, SCHEMBL302605, KS-00000LET, KJZXYHPZWRDLAR-JIJBYVMQSA-N, MFCD28167941, AKOS027338568, AC-30406, DS-12206, (1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonyl-ethylamine n-acetyl-l-leucine salt, (S)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine-N-acetyl-L-leucine salt, (s)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)eth-2-yl amine n-acetyl-l-leucine salt, (S)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)eth-2-ylamine-N-acetyl-L-leucine salt, (S)-2-(3-ethoxy4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine-N-acetyl-L-leucine salt, (s)-2-(3-ethoxy -4-methoxyphenyl)-1-(methylsulphonyl)eth-2-yl amine n-acetyl-l-leucine salt, (s)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-yl amine n-acetyl-l-leucine salt, (S)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine -N-acetyl-L-leucine salt, L-Leucine, N-acetyl-, compd. with(aS)-3-ethoxy-4-methoxy-a-[(methylsulfonyl)methyl]benzenemethanamine (1:1), ACN-036789, (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt,

Complexity	516
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	446.209g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	446.559g/mol
Monoisotopic Mass	446.209g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	153A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number