(2S)-2-Amino-5-[[(2R)-1-(Carboxymethylamino)-3-(2-Chloroacetyl)Sulfanyl-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 113668-38-5]

Identification

• Name: (2S)-2-Amino-5-[[(2R)-1-(Carboxymethylamino)-3-(2-Chloroacetyl)Sulfanyl-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[(2-Chloroacetyl)Sulfanylmethyl]-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(2-Chloro-1-Oxoethyl)Thio]Methyl]-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(2-Chloroacetyl)Thio]Methyl]-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₁₂H₁₈ClN₃O₇S
• Molecular Weight: 383.80
• CAS Registry Number: 113668-38-5
• SMILES: [C@H](C(NCC(O)=O)=O)(NC(CC[C@@H](C(O)=O)N)=O)CSC(CCl)=O
• InChI: 1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1
• InChIKey: QJDRMMRBPVHMAD-BQBZGAKWSA-N

Properties

• Density: 1.507g/cm³ (Cal.)
• Boiling point: 788.856°C at 760 mmHg (Cal.)
• Flash point: 430.885°C (Cal.)