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Basic Information
CAS No.: 59881-08-2
Name: MET-LEU-PHE ACETATE SALT
Molecular Structure:
Molecular Structure of 59881-08-2 (MET-LEU-PHE ACETATE SALT)
Formula: C20H31N3O4S
Molecular Weight: 409.5428
Synonyms: Methionyl-leucyl-phenylalanine;
Density: 1.183 g/cm3
Boiling Point: 693.7 °C at 760 mmHg
Flash Point: 373.3 °C
Appearance: White powder
PSA: 146.82000
LogP: 2.89190
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Specification

The L-Phenylalanine,L-methionyl-L-leucyl-, with the CAS registry number of 59881-08-2, is also known as Methionyl-leucyl-phenylalanine. It belongs to the product categories of Chemotactic Peptides; Immunomodulators; Peptides for Cell Biology. Its molecular formula is C20H31N3O4S and molecular weight is 409.54. What's more, its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Physical properties about the L-Phenylalanine,L-methionyl-L-leucyl- are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 95.46 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 111.57 cm3; (15)Molar Volume: 345.9 cm3; (16)Surface Tension: 49.6 dyne/cm; (17)Density: 1.183 g/cm3; (18)Flash Point: 373.3 °C; (19)Enthalpy of Vaporization: 106.73 kJ/mol; (20)Boiling Point: 693.7 °C at 760 mmHg; (21)Vapour Pressure: 3.34E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)[C@@H](N)CCSC
(2) InChI: InChI=1/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16-,17-/m0/s1
(3) InChIKey: CHDYFPCQVUOJEB-ULQDDVLXBN