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88170-99-4 | L-Phenylalanine, 4-[[(3-bromophenyl)methyl]thio]-
CAS No: 88170-99-4 Catalog No: AG004DT6 MDL No:
Product Description
Catalog Number:
AG004DT6
Chemical Name:
L-Phenylalanine, 4-[[(3-bromophenyl)methyl]thio]-
CAS Number:
88170-99-4
Molecular Formula:
C16H16BrNO2S
Molecular Weight:
366.2727
IUPAC Name:
(2S)-2-amino-3-[4-[(3-bromophenyl)methylsulfanyl]phenyl]propanoic acid
InChI:
InChI=1S/C16H16BrNO2S/c17-13-3-1-2-12(8-13)10-21-14-6-4-11(5-7-14)9-15(18)16(19)20/h1-8,15H,9-10,18H2,(H,19,20)/t15-/m0/s1
InChI Key:
ZODPEVKLSONVHN-HNNXBMFYSA-N
SMILES:
OC(=O)[C@H](Cc1ccc(cc1)SCc1cccc(c1)Br)N
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
365.009g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
366.273g/mol
Monoisotopic Mass:
365.009g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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