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CAS No.: | 192726-05-9 |
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Name: | (S)-N-[(2S,4S,5S)-5-Amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C27H38N4O3 |
Molecular Weight: | 466.624 |
Synonyms: | (2S)-N-[(1S,3S,4S)-4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide; |
Density: | 1.154 g/cm3 |
Boiling Point: | 762.223 °C at 760 mmHg |
Flash Point: | 414.778 °C |
Appearance: | white solid |
PSA: | 114.67000 |
LogP: | 3.59330 |
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The (S)-N-[(2S, 4S, 5S)-5-Amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide, with the CAS registry number 192726-05-9, belongs to the product categories of Aromatics Compounds; Aromatics; Chiral Reagents; Intermediates. This chemical's molecular formula is C27H38N4O3 and molecular weight is 466.62. What's more, its systematic name is (2S)-N-[(1S, 3S, 4S)-4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide.
Physical properties about (S)-N-[(2S, 4S, 5S)-5-Amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1.842; (7)#H bond acceptors: 7; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 13; (10)Polar Surface Area: 107.69 Å2; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 133.924 cm3; (13)Molar Volume: 404.24 cm3; (14)Polarizability: 53.092×10-24 cm3; (15)Surface Tension: 50.72 dyne/cm; (16)Density: 1.154 g/cm3; (17)Flash Point: 414.778 °C; (18)Enthalpy of Vaporization: 116.474 kJ/mol; (19)Boiling Point: 762.223 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)N)O)N3CCCNC3=O
(2) InChI: InChI=1/C27H38N4O3/c1-19(2)25(31-15-9-14-29-27(31)34)26(33)30-22(16-20-10-5-3-6-11-20)18-24(32)23(28)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-25,32H,9,14-18,28H2,1-2H3,(H,29,34)(H,30,33)/t22-,23-,24-,25-/m0/s1
(3) InChIKey: PSXHIAOZPOGORP-QORCZRPOBJ