AG003OG0

111082-76-9 | (R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

AG003OG0

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CAS Number	111082-76-9
Catalog Number	AG003OG0(AGN-PC-0P1KIO)
Chemical Name	(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid
IUPAC Name	(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI	InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChI Key	MURVSBJYXHTRJQ-GFCCVEGCSA-N
MDL Number	MFCD00079679
Molecular Formula	C16H19NO4S
Molecular Weight	321.3914
SMILES	O=C(O)[C@H](NC(OC(C)(C)C)=O)CC1=CSC2=CC=CC=C21
Synonyms	111082-76-9, (R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid, Boc-D-3-Benzothienylalanine, Boc-3-(3-benzothienyl)-D-alanine, Boc--(3-benzothienyl)-D-Ala-OH, Boc-D-3-Benzothienylala, Boc-beta-(3-benzothienyl)-D-alanine, Boc-beta-(3-benzothienyl)-D-Ala-OH, (2R)-3-benzo[b]thiophen-3-yl-2-[(tert-butoxy)carbonylamino]propanoic acid, (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid, AK-90328, Boc-D-Bta-OH, AC1ODU77, SCHEMBL3599165, CTK8C5718, KS-00000INZ, Boc-D-3-(3-benzothienyl)alanine, MURVSBJYXHTRJQ-GFCCVEGCSA-N, ZINC2568082, ZX-AT014680, CB-769, MFCD00079679, SBB066599, AKOS015836445, AC-9641, AM83625, OR14639, AJ-41554, DS-16842, DB-022704, ST2402630, TR-004398, 082B769, C-56637, J-002520, 3-Benzo[b]thiophen-3-yl-D-alanine, N-BOC protected, Boc-beta-(3-benzothienyl)-D-Ala-OH, >=97.0% (HPLC), (2R)-3-(Benzo[b]thiophen-3-yl)-2-tert-butoxycarbonylamino- propionic acid, (2R)-3-(Benzo[b]thiophen-3-yl)-2-tert-butoxycarbonylamino-propionic acid, (2R)-3-(benzothiophen-3-yl)-2-(tert-butoxycarbonylamino)propanoic acid, (2R)-3-(benzothiophen-3-yl)-2-(tert-butoxycarbonylamino)propionic acid, (R)-3-(benzo[b]thiophen-3-yl)-2-(tert-butoxycarbonylamino)propanoic acid, (2R)-3-(1-benzothiophen-3-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid, (2R)-3-(1-benzothiophen-3-yl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid, CID7020915, 3-benzothiophen-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid, 154902-51-9,

Complexity	421
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	321.103g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	321.391g/mol
Monoisotopic Mass	321.103g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	104A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

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

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