(2S)-2-[2-Aminobutanoyl-[(2S)-2-Formamido-4-Methyl-4-Methylsulfinylpentanoyl]Amino]-3-Phenylpropanoic Acid
[CAS# 77543-03-4]

Identification

• Name: (2S)-2-[2-Aminobutanoyl-[(2S)-2-Formamido-4-Methyl-4-Methylsulfinylpentanoyl]Amino]-3-Phenylpropanoic Acid
• Synonyms: (2S)-2-[2-Aminobutanoyl-[(2S)-2-Formamido-4-Methyl-4-Methylsulfinyl-Pentanoyl]Amino]-3-Phenyl-Propanoic Acid; (2S)-2-[(2-Amino-1-Oxobutyl)-[(2S)-2-Formamido-4-Methyl-4-Methylsulfinyl-1-Oxopentyl]Amino]-3-Phenylpropanoic Acid; (2S)-2-[2-Aminobutanoyl-[(2S)-2-Formamido-4-Methyl-4-Methylsulfinyl-Pentanoyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₂₁H₃₁N₃O₆S
• Molecular Weight: 453.55
• CAS Registry Number: 77543-03-4
• SMILES: [C@H](C(=O)O)(N(C([C@@H](NC=O)CC(C)(C)[S](=O)C)=O)C(C(CC)N)=O)CC1=CC=CC=C1
• InChI: 1S/C21H31N3O6S/c1-5-15(22)18(26)24(17(20(28)29)11-14-9-7-6-8-10-14)19(27)16(23-13-25)12-21(2,3)31(4)30/h6-10,13,15-17H,5,11-12,22H2,1-4H3,(H,23,25)(H,28,29)/t15?,16-,17-,31?/m0/s1
• InChIKey: JMSPMIMCBHKADC-ARDZTWQQSA-N

Properties

• Density: 1.283g/cm³ (Cal.)
• Boiling point: 747.501°C at 760 mmHg (Cal.)
• Flash point: 405.874°C (Cal.)