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98105-45-4

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Basic Information
CAS No.: 98105-45-4
Name: BOC-ACHPA
Article Data: 6
Molecular Structure:
Molecular Structure of 98105-45-4 (BOC-ACHPA)
Formula: C16H29NO5
Molecular Weight: 315.41
Synonyms: N-(tert-Butoxycarbonyl)cyclotine;
Density: 1.121 g/cm3
Boiling Point: 498.1 °C at 760 mmHg
Flash Point: 255 °C
PSA: 95.86000
LogP: 3.07660
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Specification

The IUPAC name of L-threo-Pentonic acid,5-cyclohexyl-2,4,5-trideoxy-4-[[(1,1-dimethylethoxy)carbonyl]amino]- is (3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid. With the CAS registry number 98105-45-4, it is also named as tert-Butyloxycarbonyl-4-amino-3-hydroxy-5-cyclohexylpentanoic acid. The formula is C16H29NO5 and the molecular weight is 315.41. Additioanlly, this chemical should be stored at the temperature of -20 °C.

The other characteristics of L-threo-Pentonic acid,5-cyclohexyl-2,4,5-trideoxy-4-[[(1,1-dimethylethoxy)carbonyl]amino]- can be summarized as: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 4.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.497; (13)Molar Refractivity: 82.41 cm3; (14)Molar Volume: 281.3 cm3; (15)Polarizability: 32.67× 10-24 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Enthalpy of Vaporization: 88.24 kJ/mol; (18)Vapour Pressure: 5.23E-12 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Tautomer Count: 2; (21)Exact Mass: 315.204573; (22)MonoIsotopic Mass: 315.204573; (23)Topological Polar Surface Area: 95.9; (24)Heavy Atom Count: 22; (25)Complexity: 371; (26)Defined Atom StereoCenter Count: 2.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)CC1CCCCC1
2. InChI:InChI=1/C16H29NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13-/m0/s1 
3. InChIKey:IJMMECIIPUTJIH-STQMWFEEBJ
4. Std. InChI:InChI=1S/C16H29NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13-/m0/s1 
5. Std. InChIKey:IJMMECIIPUTJIH-STQMWFEESA-N