AG00270B

179412-79-4 | Pentanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (3S)-

AG00270B

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CAS Number	179412-79-4
Catalog Number	AG00270B(AGN-PC-0QBK6A)
Chemical Name	Pentanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (3S)-
IUPAC Name	(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
InChI	InChI=1S/C11H21NO4/c1-7(2)8(6-9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChI Key	LUXMZCJCTUATDM-QMMMGPOBSA-N
MDL Number	MFCD01076234
Molecular Formula	C11H21NO4
Molecular Weight	231.2887
SMILES	CC(C)[C@@H](NC(OC(C)(C)C)=O)CC(O)=O
Synonyms	179412-79-4, Boc-D-beta-Leucine, Boc-D-beta-homovaline, (S)-3-tert-Butoxycarbonylamino-4-methyl-pentanoic acid, (S)-3-((tert-Butoxycarbonyl)amino)-4-methylpentanoic acid, Boc-D-beta-Leu-OH, (S)-3-(Boc-amino)-4-methylpentanoic acid, BOC-D--LEU-OH, MFCD01076234, (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid, (S)-3-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid, Boc-D-|A-Leucine, Boc-beta-Homoval-OH, Boc-D-|A-Leu-OH, Boc-D-beta-Homoval-OH, Boc-D-|A-Homoval-OH, AC1ODX9R, SCHEMBL969077, CTK5J8061, ZINC2578581, CB-724, AKOS025294753, DS-9869, AC-22101, Boc-D-beta-Leu-OH, >=98.0% (TLC), DB-016835, RT-024059, CS-0038510, FT-0770823, V1055, J-011448, (3S)-3-(tert-butoxycarbonylamino)-4-methyl-valeric acid, (3S)-3-(tert-butoxycarbonylamino)-4-methyl-pentanoic acid, (3S)-3-(tert-Butoxycarbonylamino)-4-methylpentanoic acid, (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid, (3S)-4-methyl-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentanoic acid, Pentanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (3S)-, Pentanoic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (3S)-, C11H21NO4, CB11768, CID7022303, (R)-N-Boc-3-Amino-4-methylpentanoic acid, 183990-64-9, 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic Acid,

Complexity	255
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	231.147g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	231.292g/mol
Monoisotopic Mass	231.147g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

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

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