CAS No.135306-85-3,H-ASP-TYR-D-TRP-VAL-D-TRP-D-TRP-LYS-NH2 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	135306-85-3
Name:	H-ASP-TYR-D-TRP-VAL-D-TRP-D-TRP-LYS-NH2

Formula:	C₅₇H₆₈N₁₂O₁₀
Molecular Weight:	1081.22
Synonyms:	MEN10376;Men 10376;
Density:	1.361 g/cm³
Boiling Point:	1555.4 °C at 760 mmHg
Flash Point:	894.5 °C
Appearance:	solid
PSA:	374.63000
LogP:	6.53410

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Specification

The L-Lysinamide, L-α-aspartyl-L-tyrosyl-D-tryptophyl-L-valyl-D-tryptophyl-D-tryptophyl- is an organic compound with the formula C₅₇H₆₈N₁₂O₁₀. The IUPAC name of this chemical is (3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid. With the CAS registry number 135306-85-3, it is also named as 5-Tyr-6,8,9-trp-10-lys-neurokinin A (4-10). The product's categories are Peptide; AntagonistPeptides for Cell Biology; Neuropeptides; Peptides for Cell Biology; Tachykinins; Tachykinin receptor.

Physical properties about L-Lysinamide, L-α-aspartyl-L-tyrosyl-D-tryptophyl-L-valyl-D-tryptophyl-D-tryptophyl- are: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.96; (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): 3.75; (9)#H bond acceptors: 22; (10)#H bond donors: 17; (11)#Freely Rotating Bonds: 31; (12)Polar Surface Area: 198.97 Å²; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 297.41 cm³; (15)Molar Volume: 794.1 cm³; (16)Polarizability: 117.9×10^-24cm³; (17)Surface Tension: 69.3 dyne/cm; (18)Density: 1.361 g/cm³; (19)Flash Point: 894.5 °C; (20)Enthalpy of Vaporization: 253.03 kJ/mol; (21)Boiling Point: 1555.4 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)Cc1ccc(O)cc1)Cc3c2ccccc2nc3)C(C)C)Cc5c4ccccc4nc5)Cc7c6ccccc6nc7)CCCCN
(2)InChI: InChI=1/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
(3)InChIKey: QQHOFZNACVKNHK-SXVLBCBNBR
(4)Std. InChI: InChI=1S/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
(5)Std. InChIKey: QQHOFZNACVKNHK-SXVLBCBNSA-N