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D-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-1-(phenylmethyl)- (65717-64-8)

Identification
Name:D-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-1-(phenylmethyl)-
Synonyms:N-Boc-1-phenylmethyl-D-histidine;N-[(1,1-Dimethylethoxy)carbonyl]-1-phenylmethyl-D-histidine;
CAS:65717-64-8
Molecular Formula: C18H23N3O4
Molecular Weight: 345.39
InChI: InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m1/s1
Molecular Structure: (C18H23N3O4) N-Boc-1-phenylmethyl-D-histidine;N-[(1,1-Dimethylethoxy)carbonyl]-1-phenylmethyl-D-histidine;
Properties
Density:1.2 g/cm3
Refractive index:1.572
Specification:

The CAS register number of N-Boc-1-phenylmethyl-D-histidine is 65717-64-8. It also can be called as D-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-1-(phenylmethyl)- and the systematic name about this chemical is 1-benzyl-N-(tert-butoxycarbonyl)-D-histidine.

Physical properties about N-Boc-1-phenylmethyl-D-histidine are: (1)ACD/LogP: 2.21; (2)ACD/LogD (pH 5.5): -0.28; (3)ACD/LogD (pH 7.4): -0.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.24; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 73.66Å2; (12)Index of Refraction: 1.572; (13)Molar Refractivity: 94.39 cm3; (14)Molar Volume: 286.6 cm3; (15)Polarizability: 37.41x10-24cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Enthalpy of Vaporization: 90.22 kJ/mol; (18)Boiling Point: 572.1 °C at 760 mmHg; (19)Vapour Pressure: 6.3E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ncn(c1)Cc2ccccc2
(2)InChI: InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m1/s1
(3)InChIKey: OUHPNBGKEMHUCQ-OAHLLOKOBK
(4)Std. InChI: InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m1/s1
(5)Std. InChIKey: OUHPNBGKEMHUCQ-OAHLLOKOSA-N

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