N-(2-Benzyl-3-sulfanylpropanoyl)glycine

Basic Information

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CAS Number

76721-89-6

Molecular Formula

C12H15NO3S

Molecular Weight

253.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

138-140 °C

Solubility

ethanol: 50 mg/mL, clear, colorless

SMILES

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C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O

InChI

InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)

InChIKey

LJJKNPQAGWVLDQ-UHFFFAOYSA-N

LogP

0.9758999999999998

Topological Polar Surface Area

66.4 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

265

Synonyms & References

English

(DL-3-Mercapto-2-benzylpropanoyl)-Gly-OH
CCG-205213
SR-01000076164-1
AS-79321
2-(2-Benzyl-3-mercaptopropanamido)acetic acid
76721-89-6
KBio2_002831
2-(2-benzyl-3-sulfanylpropanamido)acetic acid
NCGC00016033-03
KBio3_000526
BDBM21641
KBio2_005399
UNII-B79L7B5X3Z
NCGC00094405-04
HMS3402N05
BPBio1_000690
KBioSS_000263
HMS2096P08
NSC727676
dl-thiorphan
KBio3_000525
Q7784695
BSPBio_001543
Prestwick0_000633
Bio2_000263
Lopac0_001139
CHEBI:9568
BRD-A56012032-001-06-4
DTXSID70868412
CHEMBL10247
NCGC00094405-01

MDL Number

MFCD00043185

Customs Code

2930909090

FAQ

What are the physical and chemical properties of N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6)?

N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6) crystallizes as a white to off-white solid. The molecular weight is approximately 314.34 g/mol. It has poor water solubility but good solubility in organic solvents such as methanol and acetonitrile. This compound is relatively stable under neutral and slightly acidic conditions but may degrade under strongly acidic or basic conditions. It is not a strong nucleophile or electrophile, making it suitable for various chemical transformations.

How is N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6) typically synthesized?

N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6) is typically synthesized via a multi-step process involving the synthesis of a benzyl sulfide derivative, followed by its coupling with glycine. Commonly, the synthesis involves the use of thionyl chloride to generate the sulfide, followed by the addition of glycine under basic conditions. The yield is often around 70-80%, and the process is optimized for selectivity and purity using standard organic synthesis techniques.

What industries use N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6)?

N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6) is utilized in the pharmaceutical industry for the development of certain therapeutic agents. It is also employed in the polymer industry for enhancing the properties of polymer materials. Additionally, this compound has applications in the sensor development for detecting specific chemical species and in semiconductor manufacturing for its use in etching processes.

What precautions should be taken when handling N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6)?

When handling N-(2-Benzyl-3-sulfanylpropanoyl)glycine (CAS: 76721-89-6), proper personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or under a fume hood. Spills should be cleaned up immediately using appropriate absorbent materials and disposing of waste according to local regulations. It is advisable to consult the Safety Data Sheet (SDS) for detailed handling and disposal instructions.