• 
  [Synonyms]
  NCIOpen2_007637
  NCIOpen2_008497
  NSC57769
  NSC67780
  MP 848
  L-Alanine, 3-(p-[bis(2-chloroethyl)amino]benzylthio)-
  L-Alanine, 3-[p-[bis(2-chloroethyl)amino]benzylthio]-
  D-Cysteine, S-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-
  L-Cysteine, S-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	351.2918 [g/mol]
  Molecular Formula	C14H20Cl2N2O2S
  XLogP	1
  H-Bond Donor	2
  H-Bond Acceptor	4
  Rotatable Bond Count	10
  Exact Mass	350.062254
  MonoIsotopic Mass	350.062254
  Topological Polar Surface Area	66.6
  Heavy Atom Count	21
  Formal Charge	0
  Complexity	297
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	1
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic
  acid
  Canonical SMILES: C1=CC(=CC=C1CSCC(C(=O)O)N)N(CCCl)CCCl
  InChI: InChI=1/C14H20Cl2N2O2S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-21-10-13(17)
  14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/f/h19H