Free Chemical Databases
-
[Synonyms]
Cystine, N-benzoyl-
NSC349132
NSC349397
NSC349398
AIDS160206
AIDS-160206
[Structure]
[ Properties Computed from Structure]
Molecular Weight 344.40654 [g/mol] Molecular Formula C13H16N2O5S2 XLogP -3.5 H-Bond Donor 4 H-Bond Acceptor 6 Rotatable Bond Count 9 Tautomer Count 2 Exact Mass 344.050063 MonoIsotopic Mass 344.050063 Topological Polar Surface Area 130 Heavy Atom Count 22 Formal Charge 0 Complexity 402 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3-(2-amino-3-hydroxy-3-oxopropyl)disulfanyl-2-(benzoylamino)propanoic
acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(CSSCC(C(=O)O)N)C(=O)O
InChI: InChI=1/C13H16N2O5S2/c14-9(12(17)18)6-21-22-7-10(13(19)20)15-11(16)8-4-
2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H
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