CAS No.189950-66-1,AC-DEVD-PNA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	189950-66-1
Name:	AC-DEVD-PNA

Formula:	C₂₆H₃₄N₆O₁₃
Molecular Weight:	638.58
Synonyms:	Acetyl-aspartyl-glutamyl-valyl-aspartic Acid P-nitroanilide;
Density:	1.448±0.06 g/cm3(Predicted)
Boiling Point:	1191.1±65.0 °C(Predicted)
Solubility:	Soluble in water (partly), dimethyl sulfoxide, buffer, pH 7, and acetonitrile:methanol (1:1) (1 mg/ml).
Appearance:	white
PSA:	303.22000
LogP:	1.12240

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Specification

The L-Asparagine,N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-N-(4-nitrophenyl)-(9CI), with the CAS registry number 189950-66-1, is also known as Acetyl-aspartyl-glutamyl-valyl-aspartic Acid P-nitroanilide. It belongs to the product categories of Peptide; Caspase/Related Products. This chemical's molecular formula is C₂₆H₃₄N₆O₁₃ and molecular weight is 638.58056. Its IUPAC name is called 4-[(2-acetamido-4-hydroxy-4-oxobutanoyl)amino]-5-[[1-[[4-hydroxy-1-(4-nitroanilino)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Physical properties of L-Asparagine,N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-N-(4-nitrophenyl)-(9CI): (1)XLogP3-AA: -1.4; (2)H-Bond Donor: 8; (3)H-Bond Acceptor: 13; (4)Rotatable Bond Count: 17; (5)Tautomer Count: 32; (6)Exact Mass: 638.218385; (7)MonoIsotopic Mass: 638.218385; (8)Topological Polar Surface Area: 303; (9)Heavy Atom Count: 45; (10)Formal Charge: 0; (11)Complexity: 1150; (12)Undefined Atom StereoCenter Count: 4; (13)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
(2)InChI: InChI=1S/C26H34N6O13/c1-12(2)22(26(43)30-18(11-21(38)39)24(41)28-14-4-6-15(7-5-14)32(44)45)31-23(40)16(8-9-19(34)35)29-25(42)17(10-20(36)37)27-13(3)33/h4-7,12,16-18,22H,8-11H2,1-3H3,(H,27,33)(H,28,41)(H,29,42)(H,30,43)(H,31,40)(H,34,35)(H,36,37)(H,38,39)
(3)InChIKey: GGXRLUDNGFFUKI-UHFFFAOYSA-N