CAS No.31373-65-6,HIPPURYL-HIS-LEU Suppliers,MSDS download

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Molecular Structure:
CAS No.:	31373-65-6
Name:	HIPPURYL-HIS-LEU
Article Data:	2

Formula:	C₂₁H₂₇N₅O₅
Molecular Weight:	429.476
Synonyms:	Hippuryl-L-histidyl-L-leucine;
EINECS:	250-597-9
Density:	1.283 g/cm³
Boiling Point:	912.4 °C at 760 mmHg
Flash Point:	505.6 °C
Appearance:	white to off-white powder
PSA:	153.28000
LogP:	1.65520

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Specification

The L-Leucine,N-benzoylglycyl-L-histidyl-, with the CAS registry number of 31373-65-6, is also known as Hippuryl-L-histidyl-L-leucine. Its EINECS registry number is 250-597-9. Its molecular formula is C₂₁H₂₇N₅O₅ and molecular weight is 429.47. What's more, its IUPAC name is (2S)-2-[[(2S)-2-[(2-Benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. It is the synthetic substrate for angiotensin converting enzyme.

Physical properties about the L-Leucine,N-benzoylglycyl-L-histidyl- are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.57; (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: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 105.05 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 111.9 cm³; (15)Molar Volume: 334.7 cm³; (16)Surface Tension: 58.1 dyne/cm; (17)Density: 1.283 g/cm³; (18)Flash Point: 505.6 °C; (19)Enthalpy of Vaporization: 138.98 kJ/mol; (20)Boiling Point: 912.4 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)Cc2cncn2)CC(C)C
(2) InChI: InChI=1/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1
(3) InChIKey: AAXWBCKQYLBQKY-IRXDYDNUBV