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87237-39-6

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Basic Information
CAS No.: 87237-39-6
Name: D-TYR-VAL
Molecular Structure:
Molecular Structure of 87237-39-6 (D-TYR-VAL)
Formula: C14H21N3O3
Molecular Weight: 279.3348
Synonyms: D-Tyrosyl-L-valinamide;
Density: 1.207 g/cm3
Boiling Point: 591.3 °C at 760 mmHg
Flash Point: 311.4 °C
PSA: 118.44000
LogP: 1.67960
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Specification

The L-Valinamide,D-tyrosyl- (9CI) is an organic compound with the formula C14H21N3O3. The IUPAC name of this chemical is (2S)-2-[[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanamide. With the CAS registry number 87237-39-6, it is also named as Tyrosylvalinamide. Besides, its molecular weight is 279.3348.

Physical properties about L-Valinamide,D-tyrosyl- (9CI) are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.4; (4)ACD/LogD (pH 7.4): 0.1; (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): 21.2; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 76.08 cm3; (15)Molar Volume: 231.2 cm3; (16)Polarizability: 30.16×10-24 cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.207 g/cm3; (19)Flash Point: 311.4 °C; (20)Enthalpy of Vaporization: 91.46 kJ/mol; (21)Boiling Point: 591.3 °C at 760 mmHg; (22)Vapour Pressure: 1.4E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C14H21N3O3/c1-8(2)12(13(16)19)17-14(20)11(15)7-9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7,15H2,1-2H3,(H2,16,19)(H,17,20)/t11-,12-/m0/s1
(2)InChIKey: KETVITBYSZOWFK-RYUDHWBXBN
(3)Std. InChI: InChI=1S/C14H21N3O3/c1-8(2)12(13(16)19)17-14(20)11(15)7-9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7,15H2,1-2H3,(H2,16,19)(H,17,20)/t11-,12-/m0/s1
(4)Std. InChIKey: KETVITBYSZOWFK-RYUDHWBXSA-N