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154902-51-9 | Benzo[b]thiophene-3-propanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS No: 154902-51-9 Catalog No: AG001NGU MDL No:MFCD00237538
Product Description
Catalog Number:
AG001NGU
Chemical Name:
Benzo[b]thiophene-3-propanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS Number:
154902-51-9
Molecular Formula:
C16H19NO4S
Molecular Weight:
321.3914
MDL Number:
MFCD00237538
IUPAC Name:
(2S)-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-/m0/s1
InChI Key:
MURVSBJYXHTRJQ-LBPRGKRZSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1csc2c1cccc2
Properties
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
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