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7-(Succinyl-gly-pro)-4-methylcoumarinamide

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Name

7-(Succinyl-gly-pro)-4-methylcoumarinamide

EINECS N/A
CAS No. 80049-85-0 Density 1.416 g/cm3
PSA 146.02000 LogP 1.41370
Solubility N/A Melting Point N/A
Formula C21H23N3O7 Boiling Point 707.1 °C at 760 mmHg
Molecular Weight 429.42 Flash Point 381.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 80049-85-0 (SUC-GLY-PRO-AMC) Hazard Symbols N/A
Synonyms

3-[(2-aminoacetyl)-[(2S)-1-(4-methyl-2-oxo-chromen-7-yl)pyrrolidine-2-carbonyl]carbamoyl]propanoic acid;7-Sgpmc;L-Prolinamide, N-(3-carboxy-1-oxopropyl)glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-;7-Succinylglycyl-prolyl-4-methylcoumaryl-7-amide;Suc-Gly-Pro-AMC;

 

7-(Succinyl-gly-pro)-4-methylcoumarinamide Specification

The 7-(Succinyl-gly-pro)-4-methylcoumarinamide, with the CAS registry number 80049-85-0, is also known as 7-Succinylglycyl-prolyl-4-methylcoumaryl-7-amide. This chemical's molecular formula is C21H23N3O7 and molecular weight is 429.42. What's more, its systematic name is 4-{(Aminoacetyl)[1-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolyl]amino}-4-oxobutanoic acid and its storage temperature is -15 °C.

Physical properties of 7-(Succinyl-gly-pro)-4-methylcoumarinamide are: (1)ACD/LogP: -0.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.62; (4)ACD/LogD (pH 7.4): -3.25; (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: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 113.53 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 105.92 cm3; (15)Molar Volume: 303.1 cm3; (16)Polarizability: 41.99×10-24 cm3; (17)Surface Tension: 67.6 dyne/cm; (18)Density: 1.416 g/cm3; (19)Flash Point: 381.5 °C; (20)Enthalpy of Vaporization: 108.61 kJ/mol; (21)Boiling Point: 707.1 °C at 760 mmHg; (22)Vapour Pressure: 5.48E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)N(C(=O)CN)C(=O)[C@H]3N(c2ccc\1c(OC(=O)/C=C/1C)c2)CCC3
(2)InChI: InChI=1S/C21H23N3O7/c1-12-9-20(29)31-16-10-13(4-5-14(12)16)23-8-2-3-15(23)21(30)24(18(26)11-22)17(25)6-7-19(27)28/h4-5,9-10,15H,2-3,6-8,11,22H2,1H3,(H,27,28)/t15-/m0/s1
(3)InChIKey: VOSFIHBJXBHUAL-HNNXBMFYSA-N

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