AG003OT9

2279-16-5 | (S)-2-(2-Chloroacetamido)-3-methylbutanoic acid

AG003OT9

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CAS Number	2279-16-5
Catalog Number	AG003OT9(AGN-PC-0O81S1)
Chemical Name	(S)-2-(2-Chloroacetamido)-3-methylbutanoic acid
IUPAC Name	(2S)-2-[(2-chloroacetyl)amino]-3-methylbutanoic acid
InChI	InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChI Key	LJRISAYPKJORFZ-LURJTMIESA-N
MDL Number	MFCD00045273
Molecular Formula	C7H12ClNO3
Molecular Weight	193.6281
SMILES	CC(C)[C@H](NC(=O)CCl)C(O)=O
Synonyms	N-Chloroacetyl-l-valine, Chloroacetyl-L-valine, 2279-16-5, (S)-2-(2-Chloroacetamido)-3-methylbutanoic acid, (2S)-2-[(2-chloroacetyl)amino]-3-methylbutanoic acid, N-(Chloroacetyl)valine #, AC1LEJJA, Chloroacetyl-L-Val-OH, AC1Q5JQK, N-(chloroacetyl)-L-valine, SCHEMBL3497152, L-Valine,N-(2-chloroacetyl)-, CTK4F0185, LJRISAYPKJORFZ-LURJTMIESA-N, ZINC163871, KS-000016QS, ANW-24960, MFCD00045273, STL191448, AKOS022902427, MCULE-2586080519, DB-045990, TC-113705, FT-0634176, C-50081, Chloroacetyl-dl-valine, NSC97928, AR-1I2022, c0107, CID737074, 41230-51-7,

Complexity	182
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	193.051g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	193.627g/mol
Monoisotopic Mass	193.051g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	66.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number