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D-Alanine, N-acetyl-

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Name

D-Alanine, N-acetyl-

EINECS 202-602-0
CAS No. 19436-52-3 Density 1.17 g/cm3
PSA 66.40000 LogP -0.01350
Solubility Slightly soluble in water. Melting Point 125 °C
Formula C5H9NO3 Boiling Point 369.7 °C at 760 mmHg
Molecular Weight 131.131 Flash Point 177.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 19436-52-3 (AC-D-ALA-OH) Hazard Symbols N/A
Synonyms

Alanine,N-acetyl-, D- (8CI);(R)-(+)-N-Acetylalanine;(R)-2-(Acetylamino)propanoicacid;(R)-N-Acetylalanine;Acetyl-D-alanine;N-Acetyl-D-alanine;NSC 203819;Ac-D-Ala-OH;

Article Data 118

D-Alanine, N-acetyl- Specification

The D-Alanine, N-acetyl- is an organic compound with the formula C5H9NO3. The IUPAC name of this chemical is (2R)-2-acetamidopropanoic acid. With the CAS registry number 19436-52-3, it is also named as N-Acetyl-D-alanine. The product's categories are Glycinescaffold; Amino Acids; Amino Acids and Derivatives; A - H; Amino Acids; Modified Amino Acids. It is used in peptide synthesis. Additionally, this chemical should be stored at the temperature of -20 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP:  -1.07; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -3.19; (4)ACD/LogD (pH 7.4):  -4.63; (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:  4; (10)#H bond donors:  2; (11)#Freely Rotating Bonds:  2; (12)Polar Surface Area:  46.61 Å2; (13)Index of Refraction:  1.454; (14)Molar Refractivity:  30.36 cm3; (15)Molar Volume:  112 cm3; (16)Polarizability:  12.03×10-24 cm3; (17)Surface Tension:  40.9 dyne/cm; (18)Enthalpy of Vaporization:  67.7 kJ/mol; (19)Vapour Pressure:  1.77E-06 mmHg at 25°C; (20)Rotatable Bond Count:2; (21)Tautomer Count: 2; (22)Exact Mass: 131.058243; (23)MonoIsotopic Mass: 131.058243; (24)Topological Polar Surface Area: 66.4; (25)Heavy Atom Count: 9; (26)Complexity: 132; (27)Defined Atom StereoCenter Count: 1.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(NC(C(=O)O)C)C
2. InChI:InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
3. InChIKey:KTHDTJVBEPMMGL-UHFFFAOYAE

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