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821791-97-3 | L-Phenylalanine, N-[[2-[(4-sulfophenyl)sulfonyl]ethoxy]carbonyl]-
CAS No: 821791-97-3 Catalog No: AG00575J MDL No:
Product Description
Catalog Number:
AG00575J
Chemical Name:
L-Phenylalanine, N-[[2-[(4-sulfophenyl)sulfonyl]ethoxy]carbonyl]-
CAS Number:
821791-97-3
Molecular Formula:
C18H19NO9S2
Molecular Weight:
457.4748
IUPAC Name:
(2S)-3-phenyl-2-[2-(4-sulfophenyl)sulfonylethoxycarbonylamino]propanoic acid
InChI:
InChI=1S/C18H19NO9S2/c20-17(21)16(12-13-4-2-1-3-5-13)19-18(22)28-10-11-29(23,24)14-6-8-15(9-7-14)30(25,26)27/h1-9,16H,10-12H2,(H,19,22)(H,20,21)(H,25,26,27)/t16-/m0/s1
InChI Key:
CETIPINULIWAIF-INIZCTEOSA-N
SMILES:
O=C(N[C@H](C(=O)O)Cc1ccccc1)OCCS(=O)(=O)c1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
785
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
457.05g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
457.468g/mol
Monoisotopic Mass:
457.05g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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