(2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-N-[(2S)-1-Amino-1-Oxo-3-Phenylpropan-2-Yl]-3-Methylpentanamide
[CAS# 105129-00-8]

Identification

• Name: (2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-N-[(2S)-1-Amino-1-Oxo-3-Phenylpropan-2-Yl]-3-Methylpentanamide
• Synonyms: (2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-N-[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]-3-Methyl-Pentanamide; (2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-N-[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]-3-Methylpentanamide; (2S)-N-[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-3-Methyl-Valeramide
• Molecular Formula: C₂₆H₃₅N₅O₅
• Molecular Weight: 497.59
• CAS Registry Number: 105129-00-8
• SMILES: [C@H](CC1=CC=C(C=C1)O)(C(NCC(N[C@@H](C(C)CC)C(N[C@H](C(=O)N)CC2=CC=CC=C2)=O)=O)=O)N
• InChI: 1S/C26H35N5O5/c1-3-16(2)23(26(36)30-21(24(28)34)14-17-7-5-4-6-8-17)31-22(33)15-29-25(35)20(27)13-18-9-11-19(32)12-10-18/h4-12,16,20-21,23,32H,3,13-15,27H2,1-2H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,33)/t16?,20-,21-,23-/m0/s1
• InChIKey: NTWUFSCNXWKSGG-BOLZHIRLSA-N

Properties

• Density: 1.234g/cm³ (Cal.)
• Boiling point: 905.433°C at 760 mmHg (Cal.)
• Flash point: 501.388°C (Cal.)