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197245-27-5 | L-Tryptophan, N-[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]-
CAS No: 197245-27-5 Catalog No: AG002AOW MDL No:
Product Description
Catalog Number:
AG002AOW
Chemical Name:
L-Tryptophan, N-[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]-
CAS Number:
197245-27-5
Molecular Formula:
C21H18N2O6S
Molecular Weight:
426.4424
IUPAC Name:
(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-(1H-indol-3-yl)propanoic acid
InChI:
InChI=1S/C21H18N2O6S/c24-20(25)18(10-14-11-22-17-7-3-2-6-16(14)17)23-21(26)29-12-15-9-13-5-1-4-8-19(13)30(15,27)28/h1-9,11,18,22H,10,12H2,(H,23,26)(H,24,25)/t18-/m0/s1
InChI Key:
UILOLDADSJLWEJ-SFHVURJKSA-N
SMILES:
O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)OCC1=Cc2c(S1(=O)=O)cccc2
Properties
Complexity:
805
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
426.089g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
426.443g/mol
Monoisotopic Mass:
426.089g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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