N-Boc-3-amino-2-benzylpropionic acid supplier

Name
(R,S)-Boc-3-amino-2-benzyl-propionic acid
EINECS
CAS No. 26250-90-8
Article Data18
CAS DataBase
Density 1.139 g/cm³
Solubility
Melting Point 74 °C(Solv: ethyl ether (60-29-7); pentane (109-66-0))
Formula C₁₅H₂₁NO₄
Boiling Point 441.3 °C at 760 mmHg
Molecular Weight 279.336
Flash Point 220.7 °C
Transport Information
Appearance
Safety 36/37
Risk Codes 43
Molecular Structure
Hazard Symbols Xi
Synonyms Hydrocinnamicacid, a-[(carboxyamino)methyl]-,N-tert-butyl ester, DL- (8CI);2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoicacid;3-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]-2-(phenylmethyl)propanoicacid;
PSA 75.63000
LogP 2.84550

N-Boc-3-amino-2-benzylpropionic acid Specification

The systematic name of N-Boc-3-amino-2-benzylpropionic acid is 2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid. With the CAS registry number 26250-90-8, it is also named as Benzenepropanoic acid, a-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-. In addition, its molecular formula is C₁₅H₂₁NO₄ and its molecular weight is 279.33.

The other characteristics of N-Boc-3-amino-2-benzylpropionic acid can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/BCF (pH 5.5): 5.26; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 47.08; (7)ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 5; (9)H bond donors: 2; (10)Freely Rotating Bonds: 7; (11)Polar Surface Area: 75.63 Å²; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 75.09 cm³; (14)Molar Volume: 245.1 cm³; (15)Polarizability: 29.76×10^-24cm³; (16)Surface Tension: 43.4 dyne/cm; (17)Density: 1.139 g/cm³; (18)Flash Point: 220.7 °C; (19)Enthalpy of Vaporization: 73.62 kJ/mol; (20)Boiling Point: 441.3 °C at 760 mmHg; (21)Vapour Pressure: 1.45E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccccc1
(2)InChI:InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
(3)InChIKey:ZYCITKXROAFBAR-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
(5)Std. InChIKey:ZYCITKXROAFBAR-UHFFFAOYSA-N

Product Name

(R,S)-Boc-3-amino-2-benzyl-propionic acid

N-Boc-3-amino-2-benzylpropionic acid Specification

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