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41961-56-2

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Basic Information
CAS No.: 41961-56-2
Name: H-THR-LYS-PRO-OH
Molecular Structure:
Molecular Structure of 41961-56-2 (H-THR-LYS-PRO-OH)
Formula: C15H28N4O5
Molecular Weight: 344.41
Synonyms: L-Proline,1-(N2-L-threonyl-L-lysyl)-;(Des-Arg4)-tuftsin;MIP;Macrophage inhibitorypeptide;
Density: 1.288 g/cm3
Boiling Point: 707.4 °C at 760 mmHg
Flash Point: 381.6 °C
PSA: 158.98000
LogP: 0.11330
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Specification

The L-Proline,L-threonyl-L-lysyl- is an organic compound with the formula C15H28N4O5. The systematic/IUPAC name of this chemical is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid. With the CAS registry number 41961-56-2, it is also named as threonyl-lysyl-proline.

Physical properties about L-Proline,L-threonyl-L-lysyl- are: (1)ACD/LogP: -1.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.17; (4)ACD/LogD (pH 7.4): -4.41; (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: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 82.63 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 86.49 cm3; (15)Molar Volume: 267.2 cm3; (16)Polarizability: 34.28×10-24cm3; (17)Surface Tension: 64.2 dyne/cm; (18)Density: 1.288 g/cm3; (19)Flash Point: 381.6 °C; (20)Enthalpy of Vaporization: 118.25 kJ/mol; (21)Boiling Point: 707.4 °C at 760 mmHg; (22)Vapour Pressure: 4E-23 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)C)CCCCN)CCC1
(2)InChI: InChI=1/C15H28N4O5/c1-9(20)12(17)13(21)18-10(5-2-3-7-16)14(22)19-8-4-6-11(19)15(23)24/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10+,11+,12+/m1/s1
(3)InChIKey: WFAUDCSNCWJJAA-RHYQMDGZBN
(4)Std. InChI: InChI=1S/C15H28N4O5/c1-9(20)12(17)13(21)18-10(5-2-3-7-16)14(22)19-8-4-6-11(19)15(23)24/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10+,11+,12+/m1/s1
(5)Std. InChIKey: WFAUDCSNCWJJAA-RHYQMDGZSA-N