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147529-79-1 | Ethanethioic acid, S-[2-[(2-amino-1-oxo-3-phenylpropyl)amino]ethyl] ester, (S)-, mono(trifluoroacetate) (9CI)
CAS No: 147529-79-1 Catalog No: AG001EYA MDL No:
Product Description
Catalog Number:
AG001EYA
Chemical Name:
Ethanethioic acid, S-[2-[(2-amino-1-oxo-3-phenylpropyl)amino]ethyl] ester, (S)-, mono(trifluoroacetate) (9CI)
CAS Number:
147529-79-1
Molecular Formula:
C15H19F3N2O4S
Molecular Weight:
380.3826
IUPAC Name:
S-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C13H18N2O2S.C2HF3O2/c1-10(16)18-8-7-15-13(17)12(14)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12H,7-9,14H2,1H3,(H,15,17);(H,6,7)/t12-;/m0./s1
InChI Key:
WZRDWHIAUFUAIZ-YDALLXLXSA-N
SMILES:
OC(=O)C(F)(F)F.CC(=O)SCCNC(=O)[C@H](Cc1ccccc1)N
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
380.102g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
380.382g/mol
Monoisotopic Mass:
380.102g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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