(2S)-2-[[(2S)-2-Amino-3-[3-[Bis(2-Chloroethyl)Amino]Phenyl]Propanoyl]-[(2S)-Pyrrolidine-2-Carbonyl]Amino]-3-(4-Fluorophenyl)Propanoic Acid
[CAS# 38305-84-9]

Identification

• Name: (2S)-2-[[(2S)-2-Amino-3-[3-[Bis(2-Chloroethyl)Amino]Phenyl]Propanoyl]-[(2S)-Pyrrolidine-2-Carbonyl]Amino]-3-(4-Fluorophenyl)Propanoic Acid
• 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]-Prolyl-Amino]-3-(4-Fluorophenyl)Propionic 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
• Molecular Formula: C₂₇H₃₃Cl₂FN₄O₄
• Molecular Weight: 567.49
• CAS Registry Number: 38305-84-9
• SMILES: [C@H](C(=O)O)(N(C([C@@H](N)CC1=CC=CC(=C1)N(CCCl)CCCl)=O)C([C@H]2NCCC2)=O)CC3=CC=C(C=C3)F
• InChI: 1S/C27H33Cl2FN4O4/c28-10-13-33(14-11-29)21-4-1-3-19(15-21)16-22(31)25(35)34(26(36)23-5-2-12-32-23)24(27(37)38)17-18-6-8-20(30)9-7-18/h1,3-4,6-9,15,22-24,32H,2,5,10-14,16-17,31H2,(H,37,38)/t22-,23-,24-/m0/s1
• InChIKey: BLXQMNHLYWSVRZ-HJOGWXRNSA-N

Properties

• Density: 1.347g/cm³ (Cal.)
• Boiling point: 757.425°C at 760 mmHg (Cal.)
• Flash point: 411.876°C (Cal.)