L-Phenylalanine,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl- (74258-86-9)

The L-Phenylalanine,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-, with the CAS registry number 74258-86-9, is also known as Alacepril and 1-(D-3-Acetylthio-2-methylpropanoyl)-L-prolyl-L-phenylalanine. It belongs to the product category of Active Pharmaceutical Ingredients. This chemical's molecular formula is C₂₀H₂₆N₂O₅S and molecular weight is 406.50. What's more, its IUPAC name is 2-[[1-(3-Acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid and systematic name is called 1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-L-prolyl-L-phenylalanine.This chemical's classification codes are Angiotensin-converting Enzyme Inhibitors; Drug / Therapeutic Agent; Enzyme Inhibitors; Hypertensive; Protease Inhibitors and Reproductive Effect.

Physical properties about L-Phenylalanine,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl- are: (1) ACD/LogP: 1.99; 92) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.26; (4) ACD/LogD (pH 7.4): -1.62; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1.63; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 7; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 9; (12) Polar Surface Area: 109.29 Å²; (13) Index of Refraction: 1.581; (14) Molar Refractivity: 105.81 cm³; (15) Molar Volume: 317.3 cm³; (16) Surface Tension: 57.4 dyne/cm; (17) Density: 1.281 g/cm³; (18) Flash Point: 364.5 °C; (19) Enthalpy of Vaporization: 104.69 kJ/mol; (20) Boiling Point: 679.1 °C at 760 mmHg; (21) Vapour Pressure: 2.26E-19 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)[C@H]2N(C(=O)[C@H](C)CSC(=O)C)CCC2
(2) InChI: InChI=1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
(3) InChIKey: FHHHOYXPRDYHEZ-COXVUDFIBE

The toxicity data is as follows: