Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (bS)- supplier

Name
BOC-L-BETA-HOMOTYROSINE(OBZL)
EINECS
CAS No. 126825-16-9
Article Data1
CAS DataBase
Density 1.168 g/cm³
Solubility
Melting Point 148-150℃
Formula C₂₂H₂₇NO₅
Boiling Point 567.7 °C at 760 mmHg
Molecular Weight 385.46
Flash Point 297.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Boc-O-benzyl-L-β-homotyrosine;
PSA 84.86000
LogP 4.56700

Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (bS)- Specification

The Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (bS)-, with the CAS registry number of 126825-16-9, is also known as Boc-O-benzyl-L-β-homotyrosine. It belongs to the product categories of β-Homo Amino Acids; Beta amino acids. Its molecular formula is C₂₂H₂₇NO₅ and molecular weight is 385.45. What's more, its IUPAC name is (3S)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid.

Physical properties about the Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (bS)- are: (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.52; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 142.32; (6)ACD/BCF (pH 7.4): 2.32; (7)ACD/KOC (pH 5.5): 542.06; (8)ACD/KOC (pH 7.4): 8.85; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 65.07 Å²; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 106.25 cm³; (15)Molar Volume: 329.8 cm³; (16)Surface Tension: 45.8 dyne/cm; (17)Density: 1.168 g/cm³; (18)Flash Point: 297.1 °C; (19)Enthalpy of Vaporization: 89.64 kJ/mol; (20)Boiling Point: 567.7 °C at 760 mmHg; (21)Vapour Pressure: 1E-13 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](CC(=O)O)Cc2ccc(OCc1ccccc1)cc2
(2) InChI: InChI=1/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-20(24)25)13-16-9-11-19(12-10-16)27-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1
(3) InChIKey: HTZSKDKNNZPVMJ-SFHVURJKBP

Product Name

BOC-L-BETA-HOMOTYROSINE(OBZL)

Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(phenylmethoxy)-, (bS)- Specification

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