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197245-15-1 | L-Alanine, N-[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]-
CAS No: 197245-15-1 Catalog No: AG002AP1 MDL No:
Product Description
Catalog Number:
AG002AP1
Chemical Name:
L-Alanine, N-[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]-
CAS Number:
197245-15-1
Molecular Formula:
C13H13NO6S
Molecular Weight:
311.3104
IUPAC Name:
(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]propanoic acid
InChI:
InChI=1S/C13H13NO6S/c1-8(12(15)16)14-13(17)20-7-10-6-9-4-2-3-5-11(9)21(10,18)19/h2-6,8H,7H2,1H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChI Key:
IUXPMHYMBNZBSO-QMMMGPOBSA-N
SMILES:
O=C(N[C@H](C(=O)O)C)OCC1=Cc2c(S1(=O)=O)cccc2
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
311.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
311.308g/mol
Monoisotopic Mass:
311.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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