Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
N-Boc-3-amino-2-benzylpropionic acid |
EINECS | N/A |
CAS No. | 26250-90-8 | Density | 1.139 g/cm3 |
PSA | 75.63000 | LogP | 2.84550 |
Solubility | N/A | 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 | N/A | Appearance | N/A |
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; |
Article Data | 18 |
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