Name: AC-DEVD-CHO
SKU: 169332-60-9

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Basic Information

Molecular Structure:
CAS No.:	169332-60-9
Name:	AC-DEVD-CHO

Formula:	C₂₀H₃₀N₄O₁₁
Molecular Weight:	502.478
Synonyms:	L-Valinamide,N-acetyl-L-a-aspartyl-L-a-glutamyl-N-(2-carboxy-1-formylethyl)-,(S)-;17: PN: WO2005039629 PAGE: 18 claimed protein;1: PN: WO0009664 PAGE: 33claimed protein;4: PN: WO0158526 SEQID: 4 claimed sequence;L 761191;MF 191;
Density:	1.374g/cm³
Boiling Point:	1021.1°Cat760mmHg
Flash Point:	571.3°C
Solubility:	H2O: 1 mg/mL
PSA:	245.37000
LogP:	-0.82180

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Specification

The Acetyl-aspartyl-glutamyl-valyl-aspartal with the cas number 169332-60-9 is also called L-Valinamide,N-acetyl-L-a-aspartyl-L-a-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-. The IUPAC name is (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid. Its molecular formula is C₂₀H₃₀N₄O₁₁. This chemical is white powder. It should be stored at −20°C.

The properties of the chemical are: (1)ACD/LogP: -0.72; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4.41; (4)ACD/LogD (pH 7.4): -6.47; (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: 15; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 177.21 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 113.87 cm³; (15)Molar Volume: 365.4 cm³; (16)Polarizability: 45.14×10^-24cm³; (17)Surface Tension: 60.9 dyne/cm; (18)Enthalpy of Vaporization: 161.61 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(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)C
(2)InChI: InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
(3)InChIKey: UMBVAPCONCILTL-MRHIQRDNBO