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Fmoc-L-beta-homoalanine

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Name

Fmoc-L-beta-homoalanine

EINECS N/A
CAS No. 193954-26-6 Density 1.255 g/cm3
PSA 75.63000 LogP 3.77920
Solubility N/A Melting Point 96-98 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
Formula C19H19NO4 Boiling Point 555.3 °C at 760 mmHg
Molecular Weight 325.364 Flash Point 289.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 193954-26-6 (Fmoc-L-beta-homoalanine) Hazard Symbols N/A
Synonyms

Butanoicacid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)-;(S)-3-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]butanoic acid;Fmoc-3-L-aminobutanoic acid;

Article Data 6

Fmoc-L-beta-homoalanine Specification

The IUPAC name of Fmoc-L-beta-homoalanine is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid. With the CAS registry number 193954-26-6, it is also named as Fmoc-3-L-aminobutanoic acid. Besides, it is white crystal, which should be stored in closed containers in a cool, dry warehouse at 2-8 °C. The product's categories are Beta Amino Acids; Unusual Amino Acids; Amino Acid Derivatives. In addition, its molecular formula is C19H19NO4 and its molecular weight is 325.36.

The other characteristics of Fmoc-L-beta-homoalanine can be summarized as: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 19.97; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 127.54; (8)ACD/KOC (pH 7.4): 2.13; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 88.54 cm3; (15)Molar Volume: 259.2 cm3; (16)Polarizability: 35.1×10-24cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.255 g/cm3; (19)Flash Point: 289.6 °C; (20)Enthalpy of Vaporization: 88.02 kJ/mol; (21)Boiling Point: 555.3 °C at 760 mmHg; (22)Vapour Pressure: 3.64E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)
(2)InChI: InChI=1/C19H19NO4/c1-12(10-18(21)22)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
(3)InChIKey: LYMLSPRRJWJJQD-LBPRGKRZBR
(4)Std. InChI: InChI=1S/C19H19NO4/c1-12(10-18(21)22)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
(5)Std. InChIKey: LYMLSPRRJWJJQD-LBPRGKRZSA-N

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