Boc-3-benzothienyl-D-alanine - CAS 111082-76-9

Technical Data

IUPAC Name:	(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Description:	A useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	321.4
Molecular Formula:	C16H19NO4S
Canonical SMILES:	CC(C)(C)OC(=O)NC(CC1=CSC2=CC=CC=C21)C(=O)O
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
Boiling Point:	514.1±45.0 °C (Predicted)
Melting Point:	124-130 °C
Purity:	≥ 99 % (HPLC)
Density:	1.274±0.06 g/cm³(Predicted)
Storage:	Store at 2-8 °C
MDL:	MFCD00079679
LogP:	3.81260

Publication Number	Title	Priority Date
US-2020190155-A1	Nemo coiled coil mimics and methods of using same	20181116
US-2018162907-A1	Stabilized minimal coiled-coil mimetics	20150608
US-10851133-B2	Stabilized minimal coiled-coil mimetics	20150608
US-2021277059-A1	Stabilized minimal coiled-coil mimetics	20150608
EP-2782917-B1	Thienopyrimidine inhibitors of atypical protein kinase c	20111123

Complexity:	421
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	321.10347926
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	321.10347926
Rotatable Bond Count:	6
Topological Polar Surface Area:	104
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5