AG009B0J

136092-80-3 | Boc-n-me-allo-ile-oh

AG009B0J

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CAS Number	136092-80-3
Catalog Number	AG009B0J(AGN-PC-0PKSWC)
Chemical Name	Boc-n-me-allo-ile-oh
IUPAC Name	(2S,3R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
InChI	InChI=1S/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t8-,9+/m1/s1
InChI Key	HTBIAUMDQYXOFG-BDAKNGLRSA-N
MDL Number	MFCD00038763
Molecular Formula	C12H23NO4
Molecular Weight	245.3153
SMILES	CC[C@@H](C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
Synonyms	Boc-N-Me-Allo-Ile-OH, Boc-Mealloile-OH, 136092-80-3, ZINC2391130, MFCD00038763, FCH1620227, AJ-35723, AS-49209, FT-0643251, Z5640, K-4338, C-50699, L-Alloisoleucine,N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-, (2S,3R)-2-(tert-butoxycarbonyl(methyl)amino)-3-methylpentanoic acid, C12H23NO4, CID7010610, 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic Acid,

Complexity	283
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	245.163g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	245.319g/mol
Monoisotopic Mass	245.163g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	66.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

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

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