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Cas Database |
| Name |
2-Acetylaminopropionic acid |
EINECS | 202-602-0 |
| CAS No. | 97-69-8 | Density | 1.17 g/cm3 |
| PSA | 66.40000 | LogP | -0.01350 |
| Solubility | N/A | Melting Point |
125-126 °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 | White cyrstalline solid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Ac-Ala-OH;Alanine,N-acetyl-, L- (6CI,8CI);(S)-(-)-N-Acetylalanine;(S)-N-Acetylalanine;Acetyl-L-alanine;Acetylalanine;L-N-Acetylalanine;N-Acetyl-(S)-alanine;N-Acetyl-L-alanine;N-Acetylalanine;NSC 186892; |
Article Data | 146 |
2-Acetylaminopropionic acid Synthetic route
| Conditions | Yield |
|---|---|
| With hydrogen; rhodium(I)-bis(1,5-cyclooctadiene) tetrafluoroborate; triethylamine; (2R,2'R)-bis(diphenylphosphino)-(1R,1'R)-dicyclopentane In tetrahydrofuran at 20℃; under 750.075 Torr; for 24h; | 100% |
| With hydrogen; In ethanol at 20℃; under 1 Torr; | 80% |
| With hydrogen; [(1,5-cyclooctadiene){bis(2-(Ph2PCH2CH2)succinamido}Rh]*ClO4 In phosphate buffer at 37℃; for 12h; pH=7.0; | 23% |
| Conditions | Yield |
|---|---|
| In water for 0.0666667h; Irradiation; | 96% |
| In acetic acid at 20℃; | 69% |
| at 0 - 20℃; | 20% |
| Conditions | Yield |
|---|---|
| In water at 110℃; for 0.0833333h; Microwave irradiation; Green chemistry; chemoselective reaction; | 85% |
| Stage #1: L-alanin; acetyl chloride With sodium hydroxide In water at 0 - 20℃; Stage #2: With hydrogenchloride In water at 0℃; |
- 5429-56-1
2-Acetamidoacrylic acid
A
- 97-69-8
(S)-acetamidoalanine
B
- 19436-52-3
(R)-2-(acetylamino)propanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen; chloro(1,5-cyclooctadiene)rhodium(I) dimer; diphosphane In methanol for 1h; | A n/a B 81% |
| With hydrogen; (1+)*BF4(1-) In ethanol under 750.06 Torr; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With hydrogen; bis(norbornadiene)rhodium(l)tetrafluoroborate; 1-phenyl-1,2-bis(diphenylphosphino)ethane In methanol Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
- 13531-76-5, 95191-26-7
5-acetylamino-5-deoxy-L-gulomethylitol
- 97-69-8
(S)-acetamidoalanine
| Conditions | Yield |
|---|---|
| With lead(IV) acetate; acetic acid und anschliessend mit Brom; |
- 19436-52-3
(R)-2-(acetylamino)propanoic acid
- 97-69-8
(S)-acetamidoalanine
| Conditions | Yield |
|---|---|
| In water at 120℃; Rate constant; |
- 26629-33-4
methyl 2-acetamidopropanoate
- 97-69-8
(S)-acetamidoalanine
| Conditions | Yield |
|---|---|
| With cross-linked yeast cells (Saccharomyces cerevisiae); water In dimethyl sulfoxide at 30℃; for 60h; |
- 26629-33-4
methyl 2-acetamidopropanoate
A
- 97-69-8
(S)-acetamidoalanine
B
- 19914-36-4
Methyl (R)-N-acetylalaninate
| Conditions | Yield |
|---|---|
| In ethanol; water at 35℃; for 48h; | |
| With Lecitase Ultra; water; calcium chloride at 30℃; for 12h; pH=8.5; aq. buffer; Enzymatic reaction; optical yield given as %ee; enantioselective reaction; | |
| With water In aq. phosphate buffer at 40℃; for 1h; pH=7.0; Temperature; Concentration; pH-value; Microbiological reaction; Resolution of racemate; enantioselective reaction; | A n/a B n/a |
- 5143-72-6
ethyl 2-acetamidopropanoate
A
- 97-69-8
(S)-acetamidoalanine
B
- 19436-52-3
(R)-2-(acetylamino)propanoic acid
C
- 20918-90-5
(R)-N-ethanoylalanine ethyl ester
| Conditions | Yield |
|---|---|
| at 35℃; for 48h; in the present of Saccharomyces cerevisiae Hansen; Yield given. Yields of byproduct given; |
- 5143-72-6
ethyl 2-acetamidopropanoate
A
- 97-69-8
(S)-acetamidoalanine
B
- 20918-90-5
(R)-N-ethanoylalanine ethyl ester
| Conditions | Yield |
|---|---|
| With Fermentative hydrolysis: Saccharomyces cerevisiae Hansen and various yeasts In ethanol; water at 35℃; for 48h; Product distribution; Fermentation cond. and enzym system involved (proteinase) investigated; | |
| In ethanol; water at 35℃; for 48h; Yield given; |
2-Acetylaminopropionic acid Specification
The IUPAC name of L-Alanine, N-acetyl- is 2-acetamidopropanoic acid. With the CAS registry number 97-69-8, it is also named as N-Acetyl-S-alanine. The product's categories are Amino Acids Derivatives; Amino Acids; Alanine [Ala, A]; N-Acetyl-Amino acid series; A - H; Amino Acids; Modified Amino Acids. It is white cyrstalline solid which is used in the immunodominant determinant of acidic surface antigen from culture filtrate of human strain of Staph aureus. Additionally, this chemical should be sealed in the container and stored at the temperature of 2-8 °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.
Uses of L-Alanine, N-acetyl-: It can react with methyl-(2-pyridin-2-yl-ethyl)-amine to get 2-acetylamino-N-methyl-N-(2-pyridin-2-yl-ethyl)-propionamide. This reaction needs reagent dicyclohexylcarbodiimide at temperature of 20 °C. The yield is 65%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
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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