L-Tyrosine,N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]- (144494-65-5)

The Tirofiban, with the CAS registry number 144494-65-5, has the systematic name of N-(butylsulfonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine. And the molecular formula of the chemical is C₂₂H₃₆N₂O₅S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 2.59; (6)ACD/BCF (pH 7.4): 2.59; (7)ACD/KOC (pH 5.5): 13.37; (8)ACD/KOC (pH 7.4): 13.41; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 84.53 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 118.26 cm³; (15)Molar Volume: 381.6 cm³; (16)Polarizability: 46.88×10^-24cm³; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.154 g/cm³; (19)Flash Point: 323.7 °C; (20)Enthalpy of Vaporization: 95.49 kJ/mol; (21)Boiling Point: 611.7 °C at 760 mmHg; (22)Vapour Pressure: 8.09E-16 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(N[C@H](C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC
(2)InChI: InChI=1/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
(3)InChIKey: COKMIXFXJJXBQG-NRFANRHFBS