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178603-73-1

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Basic Information
CAS No.: 178603-73-1
Name: BIOTIN-DEVD-CHO
Molecular Structure:
Molecular Structure of 178603-73-1 (BIOTIN-DEVD-CHO)
Formula: C28H42N6O12S
Molecular Weight: 686.7311
Synonyms: L-Valinamide,N-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-L-a-aspartyl-L-a-glutamyl-N-(2-carboxy-1-formylethyl)-,[1[3aS-(3aa,4b,6aa)],3(S)]-;Biotinyl-Asp-Glu-Val-Asp-aldehyde (pseudo acid);N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-α-aspartyl-L-α-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide;L-Valinamide, N-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-α-aspartyl-L-α-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-;
Density: 1.367 g/cm3
Boiling Point: 1208.6 °C at 760 mmHg
Flash Point: 684.7 °C
PSA: 311.80000
LogP: 0.54170
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Specification

The Biotinyl-Asp-Glu-Val-Asp-CHO, with the CAS registry number 178603-73-1, has the systematic name of N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-α-aspartyl-L-α-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide. And the molecular formula of the chemical is C28H42N6O12S. What's more, it should be stored at -15°C.

The characteristics of Taurochenodeoxycholic acid are as followings: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.98; (4)ACD/LogD (pH 7.4): -6.07; (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: 18; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 226.06 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 161.88 cm3; (15)Molar Volume: 502 cm3; (16)Polarizability: 64.17×10-24cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.367 g/cm3; (19)Flash Point: 684.7 °C; (20)Enthalpy of Vaporization: 194.1 kJ/mol; (21)Boiling Point: 1208.6 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)CCC(=O)O)CC(=O)O
(2)InChI: InChI=1/C28H42N6O12S/c1-13(2)23(27(45)29-14(11-35)9-21(39)40)33-25(43)15(7-8-20(37)38)31-26(44)16(10-22(41)42)30-19(36)6-4-3-5-18-24-17(12-47-18)32-28(46)34-24/h11,13-18,23-24H,3-10,12H2,1-2H3,(H,29,45)(H,30,36)(H,31,44)(H,33,43)(H,37,38)(H,39,40)(H,41,42)(H2,32,34,46)/t14-,15-,16-,17-,18-,23-,24-/m0/s1
(3)InChIKey: NOYOANDLKBWUGA-AUJWPLEIBK