(4S)-4-Amino-5-[[(2R)-3-(2-Bromo-2-Chloro-1,1-Difluoroethyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 142628-07-7]

Identification

• Name: (4S)-4-Amino-5-[[(2R)-3-(2-Bromo-2-Chloro-1,1-Difluoroethyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (4S)-4-Amino-5-[[(1R)-1-[(2-Bromo-2-Chloro-1,1-Difluoro-Ethyl)Sulfanylmethyl]-2-(Carboxymethylamino)-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-4-Amino-5-[[(1R)-1-[[(2-Bromo-2-Chloro-1,1-Difluoroethyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (4S)-4-Amino-5-[[(1R)-1-[[(2-Bromo-2-Chloro-1,1-Difluoro-Ethyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₁₂H₁₇BrClF₂N₃O₆S
• Molecular Weight: 484.70
• CAS Registry Number: 142628-07-7
• SMILES: [C@H](C(NCC(=O)O)=O)(NC([C@@H](N)CCC(=O)O)=O)CSC(C(Cl)Br)(F)F
• InChI: 1S/C12H17BrClF2N3O6S/c13-11(14)12(15,16)26-4-6(10(25)18-3-8(22)23)19-9(24)5(17)1-2-7(20)21/h5-6,11H,1-4,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/t5-,6-,11?/m0/s1
• InChIKey: OTVNACHPZVGLNB-KNNPZSQVSA-N

Properties

• Density: 1.719g/cm³ (Cal.)
• Boiling point: 781.269°C at 760 mmHg (Cal.)
• Flash point: 426.296°C (Cal.)