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| CAS No.: | 28047-15-6 |
|---|---|
| Name: | PHENYLAC-GLN-OH |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C13H16N2O4 |
| Molecular Weight: | 264.281 |
| Synonyms: | Glutamine,N2-(phenylacetyl)-, L- (6CI,8CI);L-Glutamine, N2-(phenylacetyl)- (9CI);N-Phenylacetylglutamine;N2-(Phenylacetyl)-L-glutamine;NSC 203800;Phenylacetyl-L-glutamine;Phenylacetylglutamine;L-N(sup 2)-(Phenylacetyl)glutamine; |
| Density: | 1.279 g/cm3 |
| Melting Point: | 85-87?C |
| Boiling Point: | 655.5 °C at 760 mmHg |
| Flash Point: | 350.2 °C |
| PSA: | 109.49000 |
| LogP: | 1.15520 |
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| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; E. coli penicillin-G acylase F24A mutant at 25℃; pH=9.0; |
- 7664-93-9
sulfuric acid
- 28047-15-6
α-N-phenylacetyl-L-glutamine
A
- 103-82-2
phenylacetic acid
B
- 6893-26-1
D-Glutamic acid
- 28047-15-6
α-N-phenylacetyl-L-glutamine
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Specification
The IUPAC name of Phenylacetylglutamine is 5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid. With the CAS registry number 28047-15-6, it is also named as L-N(sup 2)-(Phenylacetyl)glutamine. The product's classification code is Drug / Therapeutic Agent. Besides, it is formed by the conjugation of phenylacetate and glutamine. This chemical should be stored at 0-5 °C. In addition, its molecular formula is C13H16N2O4 and molecular weight is 264.28.
The other characteristics of Phenylacetylglutamine can be summarized as: (1)ACD/LogP: -0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.77; (4)ACD/LogD (pH 7.4): -4.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.92 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 67.67 cm3; (15)Molar Volume: 206.5 cm3; (16)Polarizability: 26.83×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.279 g/cm3; (19)Flash Point: 350.2 °C; (20)Enthalpy of Vaporization: 101.43 kJ/mol; (21)Boiling Point: 655.5 °C at 760 mmHg; (22)Vapour Pressure: 4.47E-18 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1
(2)InChI: InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
(3)InChIKey: JFLIEFSWGNOPJJ-JTQLQIEIBV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1400mg/kg (1400mg/kg) | Israel Journal of Medical Sciences. Vol. 13, Pg. 316, 1977. |