Benzenepropanoic acid,4-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-1-oxohexyl]oxy]-,[3aS-(3aa,4b,6aa)]- (9CI) (83592-10-3)

The cas register number of 3-(4-(N-Biotinoyl-6-aminocaproyloxy)phenyl)propionic acid is 83592-10-3. It also can be called as 4-[[6-[[5-(Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-1-oxohexyl]oxy]benzenepropanoic acid and the Systematic name about this chemical is 3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]phenyl]propanoic acid. It belongs to the Biotin Derivatives.

Physical properties about 3-(4-(N-Biotinoyl-6-aminocaproyloxy)phenyl)propionic acid are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.832; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.504; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.256; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 159.13Ų; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 132.773 cm3; (15)Molar Volume: 412.524 cm³; (16)Polarizability: 52.635x10^-24cm³; (17)Surface Tension: 49.34 dyne/cm; (18)Enthalpy of Vaporization: 125.963 kJ/mol; (19)Boiling Point: 826.822 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1CCC(=O)O)OC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
(2)InChI: InChI=1/C25H35N3O6S/c29-21(7-4-3-6-20-24-19(16-35-20)27-25(33)28-24)26-15-5-1-2-8-23(32)34-18-12-9-17(10-13-18)11-14-22(30)31/h9-10,12-13,19-20,24H,1-8,11,14-16H2,(H,26,29)(H,30,31)(H2,27,28,33)/t19-,20-,24-/m0/s1
(3)InChIKey: OOTNIMUKQVRCGZ-SKPFHBQLBC
(4)Std. InChI: InChI=1S/C25H35N3O6S/c29-21(7-4-3-6-20-24-19(16-35-20)27-25(33)28-24)26-15-5-1-2-8-23(32)34-18-12-9-17(10-13-18)11-14-22(30)31/h9-10,12-13,19-20,24H,1-8,11,14-16H2,(H,26,29)(H,30,31)(H2,27,28,33)/t19-,20-,24-/m0/s1
(5)Std. InChIKey: OOTNIMUKQVRCGZ-SKPFHBQLSA-N