AG0029B0

204138-23-8 | Boc-Ile-OH 1/2H2O

AG0029B0

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CAS Number	204138-23-8
Catalog Number	AG0029B0(AGN-PC-0WBO2S)
Chemical Name	Boc-Ile-OH 1/2H2O
IUPAC Name	(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
InChI	InChI=1S/2C11H21NO4.H2O/c2*1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;/h2*7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t2*7-,8-;/m00./s1
InChI Key	NYGJSARLXBZKTA-AQHOMMPKSA-N
MDL Number	MFCD00672705
Molecular Formula	C22H44N2O9
Molecular Weight	480.5928
SMILES	CC[C@H](C)[C@@H](C(O)=O)NC(OC(C)(C)C)=O.CC[C@H](C)[C@@H](C(O)=O)NC(OC(C)(C)C)=O.O
Synonyms	204138-23-8, BOC-ILE-OH 1/2H2O, MFCD00672705, L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-, hydrate (2:1), Boc-Ile-OH.5H2O, Boc-isoleucine hemihydrate, BOC-L-Isoleucine 1/2H2O, N-Boc-L-isoleucine hemihydrate, 2C11H21NO4.H2O, NYGJSARLXBZKTA-AQHOMMPKSA-N, 6373AH, AKOS015923323, CS-W004122, M03294, N-(t-butyloxycarbonyl) -L-isoleucine hemihydrate, N-(tert-Butoxycarbonyl)-L-isoleucine Hemihydrate, N-alpha-t-Butyloxycarbonyl-L-isoleucine semihydrate, (2S,3S)-2-(tert-butoxycarbonylamino)-3-methylpentanoic acid hydrate, Boc-L-isoleucine, Boc-Ile-OH, Boc-L-isoleucine hemihydrate, N-(tert-Butoxycarbonyl)-L-isoleucine, N-Boc-L-isoleucine heMihydrate, 98+%, 13139-16-7,

Complexity	257
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	480.305g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	480.599g/mol
Monoisotopic Mass	480.305g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	152A^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

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