Name: N-ACETYL-ALA-ALA-ALA METHYL ESTER
SKU: 26910-17-8

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Basic Information

Molecular Structure:
CAS No.:	26910-17-8
Name:	N-ACETYL-ALA-ALA-ALA METHYL ESTER
Article Data:	4

Formula:	C₁₂H₂₁N₃O₅
Molecular Weight:	287.316
Synonyms:	Alanine,N-[N-(N-acetyl-L-alanyl)-L-alanyl]-, methyl ester, L- (8CI);L-Alanine,N-[N-(N-acetyl-L-alanyl)-L-alanyl]-, methyl ester;Acetyl-L-alanyl-L-alanyl-L-alanine methyl ester;N-Acetyl-L-alanyl-L-alanyl-L-alanine methyl ester;NSC 334327;Ac-Ala-Ala-Ala-OMe;L-Alanine,N-acetyl-L-alanyl-L-alanyl-, methyl ester;
EINECS:	248-101-0
Density:	1.153 g/cm³
Boiling Point:	582.7 °C at 760 mmHg
Flash Point:	306.2 °C
PSA:	113.60000
LogP:	-0.13390

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Specification

The Methyl-N-acetyl-N-L-alanyl-N-L-alanyl alaninate, with the CAS registry number 26910-17-8, is also known as L-Alanine,N-acetyl-L-alanyl-L-alanyl-, methyl ester. It belongs to the product categories of Dipeptides and Tripeptides; Peptides; Tripeptides. Its EINECS number is 248-101-0. This chemical's molecular formula is C₁₂H₂₁N₃O₅ and molecular weight is 287.31. What's more, its IUPAC name is methyl 2-[2-(2-acetamidopropanoylamino)propanoylamino]propanoate. Its storage temperature is -25 °C.

Physical properties of Methyl-N-acetyl-N-L-alanyl-N-L-alanyl alaninate are: (1)ACD/LogP: -0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 8.38; (6)#H bond acceptors: 8; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 87.23 Å²; (10)Index of Refraction: 1.475; (11)Molar Refractivity: 70.16 cm³; (12)Molar Volume: 249 cm³; (13)Surface Tension: 39.8 dyne/cm; (14)Density: 1.153 g/cm³; (15)Flash Point: 306.2 °C; (16)Enthalpy of Vaporization: 87.12 kJ/mol; (17)Boiling Point: 582.7 °C at 760 mmHg; (18)Vapour Pressure: 1.44E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C(=O)NC(C)C(=O)NC(C)C(=O)OC)NC(=O)C
(2)InChI: InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)
(3)InChIKey: FKSWBCPVKXRWMC-UHFFFAOYSA-N