3-[Bis(2-Chloroethyl)Amino]-L-Phenylalanyl-4-Fluoro-N-L-Prolyl-L-Phenylalanine

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Properties Simple | Detailed

Formula C27H33Cl2FN4O4
IUPAC Name (2s)-2-[[(2s)-2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]-[(2s)-pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
Molecular Mass 567.480 g·mol−1
Heat of Formation -878.3 ± 16.7 kJ·mol−1
Dipole Moment 4.76 ± 1.08 D
Volume 659.22 Å 3
Surface Area 507.46 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 2.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-1-oxopropyl]-[oxo-[(2s)-2-pyrrolidinyl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
  • (2s)-2-[[(2s)-2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]-[(2s)-pyrrolidin-2-yl]carbonyl-amino]-3-(4-fluorophenyl)propanoic acid
  • (2s)-2-[[(2s)-2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]-[(2s)-pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
  • (2s)-2-[[(2s)-2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]-prolyl-amino]-3-(4-fluorophenyl)propionic acid
  • l-propyl-m-sarcolysyl-l-p-fluorophenylalanine
  • propyl-3-sarcolysin-4-fluorophenylalanine
CAS Number(s)
  • 38305-84-9
InChIKey BLXQMNHLYWSVRZ-HJOGWXRNSA-N
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Elements C F H Cl O N