(2S)-4-[[(1R)-2-(4-Acetamidophenyl)Sulfanyl-1-(Carboxymethylcarbamoyl) Ethyl]Carbamoyl]-2-Amino-Butanoic Acid
[CAS# 67900-63-4]

Identification

• Name: (2S)-4-[[(1R)-2-(4-Acetamidophenyl)Sulfanyl-1-(Carboxymethylcarbamoyl) Ethyl]Carbamoyl]-2-Amino-Butanoic Acid
• Synonyms: (2S)-5-[[(1R)-1-[(4-Acetamidophenyl)Sulfanylmethyl]-2-(Carboxymethylamino)-2-Oxo-Ethyl]Amino]-2-Amino-5-Oxo-Pentanoic Acid; (2S)-5-[[(1R)-1-[[(4-Acetamidophenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Oxoethyl]Amino]-2-Amino-5-Oxopentanoic Acid; (2S)-5-[[(1R)-1-[[(4-Acetamidophenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Keto-Ethyl]Amino]-2-Amino-5-Keto-Valeric Acid
• Molecular Formula: C₁₈H₂₄N₄O₇S
• Molecular Weight: 440.47
• CAS Registry Number: 67900-63-4
• SMILES: [C@H](CSC1=CC=C(C=C1)NC(=O)C)(C(=O)NCC(O)=O)NC(CC[C@@H](C(O)=O)N)=O
• InChI: 1S/C18H24N4O7S/c1-10(23)21-11-2-4-12(5-3-11)30-9-14(17(27)20-8-16(25)26)22-15(24)7-6-13(19)18(28)29/h2-5,13-14H,6-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
• InChIKey: VMRYIAUKIMQZSL-KBPBESRZSA-N

Properties

• Density: 1.435g/cm³ (Cal.)
• Boiling point: 915.172°C at 760 mmHg (Cal.)
• Flash point: 507.278°C (Cal.)