(2S)-2-Amino-5-[[(2R)-1-(Carboxymethylamino)-3-(2-Hydroxy-2-Phenylethyl)Sulfanyl-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 72616-33-2]

Identification

• Name: (2S)-2-Amino-5-[[(2R)-1-(Carboxymethylamino)-3-(2-Hydroxy-2-Phenylethyl)Sulfanyl-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[(2-Hydroxy-2-Phenyl-Ethyl)Sulfanylmethyl]-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(2-Hydroxy-2-Phenylethyl)Thio]Methyl]-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(2-Hydroxy-2-Phenyl-Ethyl)Thio]Methyl]-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₁₈H₂₅N₃O₇S
• Molecular Weight: 427.47
• CAS Registry Number: 72616-33-2
• SMILES: [C@H](C(O)=O)(N)CCC(N[C@@H](CSCC(O)C1=CC=CC=C1)C(=O)NCC(O)=O)=O
• InChI: 1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,14?/m0/s1
• InChIKey: SZOWFFWYTHGUAW-RFHHWMCGSA-N

Properties

• Density: 1.401g/cm³ (Cal.)
• Boiling point: 876.141°C at 760 mmHg (Cal.)
• Flash point: 483.673°C (Cal.)