N-(1-Carboxy-2-Phenylethyl)-Alanyl-Alanyl-Phenylalanine-4-Aminobenzoate
[CAS# 90991-75-6]

Identification

• Name: N-(1-Carboxy-2-Phenylethyl)-Alanyl-Alanyl-Phenylalanine-4-Aminobenzoate
• Synonyms: 4-[[(1S)-2-[[(2S)-2-[[(2S)-2-[[2-Hydroxy-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]Propanoyl]Amino]Propanoyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]Benzoic Acid; 4-[[(1S)-2-[[(2S)-2-[[(2S)-2-[[2-Hydroxy-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-Oxopropyl]Amino]-1-Oxo
• Molecular Formula: C₃₁H₃₄N₄O₇
• Molecular Weight: 574.63
• CAS Registry Number: 90991-75-6
• SMILES: [C@H](C(=O)NC([C@@H](NC([C@@H](NC(CC1=CC=CC=C1)C(=O)O)C)=O)C)=O)(NC2=CC=C(C=C2)C(=O)O)CC3=CC=CC=C3
• InChI: 1S/C31H34N4O7/c1-19(32-26(31(41)42)18-22-11-7-4-8-12-22)27(36)33-20(2)28(37)35-29(38)25(17-21-9-5-3-6-10-21)34-24-15-13-23(14-16-24)30(39)40/h3-16,19-20,25-26,32,34H,17-18H2,1-2H3,(H,33,36)(H,39,40)(H,41,42)(H,35,37,38)/t19-,20-,25-,26?/m0/s1
• InChIKey: MLMNYUBKIOWMGU-XWOHNGHUSA-N

Properties

• Density: 1.311g/cm³ (Cal.)
• Boiling point: 891.125°C at 760 mmHg (Cal.)
• Flash point: 492.735°C (Cal.)