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Boc-(S)-3-amino-4-(2-naphthyl)-butyric acid

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Name

Boc-(S)-3-amino-4-(2-naphthyl)-butyric acid

EINECS N/A
CAS No. 219297-11-7 Density 1.179 g/cm3
PSA 75.63000 LogP 4.14120
Solubility N/A Melting Point 157-161°C(lit.)
Formula C19H23NO4 Boiling Point 527.932 °C at 760 mmHg
Molecular Weight 329.396 Flash Point 273.084 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 219297-11-7 (Boc-(S)-3-amino-4-(2-naphthyl)-butyric acid) Hazard Symbols N/A
Synonyms

(3S)-3-[(tert-butoxycarbonyl)amino]-4-naphthalen-2-ylbutanoic acid;(S)-3-(Boc-amino)-4-(2-naphthyl)butyric acid;Boc-(S)-3-Amino-4-(2-naphthyl)-butyric acid;Boc-4-(2-naphthyl)-L-β-homoalanine;Boc-β-2-Homonal-OH;

 

Boc-(S)-3-amino-4-(2-naphthyl)-butyric acid Specification

The Boc-(S)-3-Amino-4-(2-Naphthyl)-Butyric Acid, with the CAS registry number 219297-11-7, has the systematic name of (3S)-3-[(tert-butoxycarbonyl)amino]-4-naphthalen-2-ylbutanoic acid. It belongs to the following product categories: 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C19H23NO4. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of Boc-(S)-3-Amino-4-(2-Naphthyl)-Butyric Acid are as followings: (1)ACD/LogP: 4.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 74.57; (6)ACD/BCF (pH 7.4): 1.23; (7)ACD/KOC (pH 5.5): 336.34; (8)ACD/KOC (pH 7.4): 5.53; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 92.93 cm3; (15)Molar Volume: 279.2 cm3; (16)Polarizability: 36.84×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.179 g/cm3; (19)Flash Point: 273.1 °C; (20)Enthalpy of Vaporization: 84.49 kJ/mol; (21)Boiling Point: 527.9 °C at 760 mmHg; (22)Vapour Pressure: 5.65E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](CC(=O)O)Cc2ccc1c(cccc1)c2
(2)InChI: InChI=1/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
(3)InChIKey: RKULNBHGHIPRGC-INIZCTEOBT

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