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197245-17-3 | L-Valine, N-[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]-
CAS No: 197245-17-3 Catalog No: AG002AP0 MDL No:
Product Description
Catalog Number:
AG002AP0
Chemical Name:
L-Valine, N-[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]-
CAS Number:
197245-17-3
Molecular Formula:
C15H17NO6S
Molecular Weight:
339.3636
IUPAC Name:
(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid
InChI:
InChI=1S/C15H17NO6S/c1-9(2)13(14(17)18)16-15(19)22-8-11-7-10-5-3-4-6-12(10)23(11,20)21/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChI Key:
MNIQMWXZEBFKHP-ZDUSSCGKSA-N
SMILES:
O=C(N[C@H](C(=O)O)C(C)C)OCC1=Cc2c(S1(=O)=O)cccc2
Properties
Complexity:
604
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
339.078g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
339.362g/mol
Monoisotopic Mass:
339.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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