CAS No.2544-31-2,2-Amino-3-[(4-methoxybenzyl)thio]propanoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2544-31-2
Name:	2-Amino-3-[(4-methoxybenzyl)thio]propanoic acid
Article Data:	12

Formula:	C₁₁H₁₅NO₃S
Molecular Weight:	241.311
Synonyms:	Alanine,3-[(p-methoxybenzyl)thio]- (7CI);Alanine, 3-[(p-methoxybenzyl)thio]-, L-(8CI);(R)-2-Amino-3-[(4-methoxybenzyl)sulfanyl]propionic acid;S-(4-Methoxybenzyl)-L-cysteine;S-(p-Methoxybenzyl)-L-cysteine;H-Cys(pMeOBzl)-OH;
Density:	1.257 g/cm³
Melting Point:	198-199 °C(Solv: water (7732-18-5))
Boiling Point:	417.6 °C at 760 mmHg
Flash Point:	206.4 °C
PSA:	97.85000
LogP:	2.04060

Synthetic route

: 23619-36-5
Z(OMe)-Cys(MBzl)-OH

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
With methanesulfonic acid; 3-methyl-phenol In dichloromethane at 25℃; for 0.5h;	100%
Multi-step reaction with 3 steps 1: aq. sodium perborate / ethyl acetate 2: CF3CO2H / diethyl ether 3: HF View Scheme

: 52-90-4
L-Cysteine

: 824-94-2
p-methoxybenzyl chloride

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
With trifluoroacetic acid In dichloromethane 1.) 0 deg C, 1 h; 2.) RT, 30 min;	81%
Stage #1: p-methoxybenzyl chloride With hydrogenchloride In diethyl ether; water for 3h; Stage #2: L-Cysteine With sodium hydroxide In diethyl ether; water at 20℃; for 2h;	64%
With ammonia

: 52-90-4
L-Cysteine

: 105-13-5
4-Methoxybenzyl alcohol

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
Stage #1: 4-Methoxybenzyl alcohol With hydrogenchloride In diethyl ether; water for 3h; Stage #2: L-Cysteine With sodium hydroxide In diethyl ether; ethanol; water at 20℃; for 2h; Stage #3: With hydrogenchloride In diethyl ether; ethanol; water at 0℃; pH=7;	64%
Stage #1: 4-Methoxybenzyl alcohol With hydrogenchloride In diethyl ether Stage #2: L-Cysteine With sodium hydroxide In diethyl ether; ethanol; water at 20℃; for 2h; Stage #3: With hydrogenchloride In diethyl ether; ethanol; water at 0℃; pH=7;	64%
Stage #1: 4-Methoxybenzyl alcohol With hydrogenchloride In diethyl ether; water for 3h; Stage #2: L-Cysteine With sodium hydroxide In diethyl ether; ethanol; water at 20℃; for 2h; Stage #3: With hydrogenchloride In diethyl ether; ethanol; water pH=7;	64%
With trifluoroacetic acid In dichloromethane

: 52-90-4
L-Cysteine

: 18912-37-3
4-methoxybenzyl hydrazinecarboxylate

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
With trifluoroacetic acid

: 222404-25-3
(R)-2-(4-Methoxy-phenyl)-thiazolidine-4-carboxylic acid

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
With triethylsilane; trifluoroacetic acid In dichloromethane Ambient temperature;

: 73243-09-1
(R)-2-Amino-3-(4-methoxy-phenylmethanesulfinyl)-propionic acid

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
With hydrogen fluoride

: 73285-37-7
Z(OMe)-Cys(MBzl)(O)-OH

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: CF3CO2H / diethyl ether 2: HF View Scheme

: 52-89-1
l-cysteine hydrochloride

p-OCH3-C6H4-CH2-X, X=Cl or Br: p-OCH3-C6H4-CH2-X, X=Cl or Br

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; chloroform; water at 20℃;

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

: 52-90-4
L-Cysteine

Conditions

Conditions	Yield
With trimethylsilyl trifluoromethanesulfonate; methyl-phenyl-thioether In trifluoroacetic acid at 0℃; for 0.5h; Product distribution; New peptide deprotection procedure: hard-soft acid-base concept; the role of soft bases (thioanisole, dimethylsulfide, diphenylsulfide) employed.;	100%
With trifluoroacetic acid In dichloromethane at 20℃; Rate constant;

: 24424-99-5
di-tert-butyl dicarbonate

: 2544-31-2
S-(4-methoxybenzyl)-L-cysteine

: 18942-46-6
N-(tert-butyloxycarbonyl)-S-(4-methoxybenzyl)cysteine

Conditions

Conditions	Yield
Stage #1: di-tert-butyl dicarbonate; S-(4-methoxybenzyl)-L-cysteine With potassium carbonate In tetrahydrofuran; water at 20℃; for 2h; Stage #2: With hydrogenchloride In water at 0℃; pH=3;	99%
Stage #1: di-tert-butyl dicarbonate; S-(4-methoxybenzyl)-L-cysteine With potassium carbonate In tetrahydrofuran; water at 20℃; for 2h; Stage #2: With hydrogenchloride In water at 0℃; pH=3;	99%
With potassium carbonate In tetrahydrofuran; water at 20℃; for 2h;	99%
With potassium carbonate In tetrahydrofuran; water at 20℃; for 2h;	99%
In tetrahydrofuran; water Ambient temperature; pH=8; Yield given;

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Specification

The L-Cysteine,S-[(4-methoxyphenyl)methyl]-, with the CAS registry number 2544-31-2, is also known as S-(4-Methoxybenzyl)-L-cysteine and H-Cys(pMeOBzl)-OH. It belongs to the product categories of Pharmaceutical Intermediates; Amino Acids Derivatives; Amino Acids; Cysteine [Cys, C]; Amino Acids and Derivatives. This chemical's molecular formula is C₁₁H₁₅NO₃S and molecular weight is 241.31. What's more, its systematic name is called (2R)-2-Ammonio-3-[(4-methoxybenzyl)sulfanyl]propanoate.

Physical properties about L-Cysteine,S-[(4-methoxyphenyl)methyl]- are: (1) ACD/LogP: 2.01; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.49; (4) ACD/LogD (pH 7.4): -0.52; (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: 3; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 71.83 Å²; (13) Index of Refraction: 1.59; (14) Molar Refractivity: 64.8 cm³; (15) Molar Volume: 191.9 cm³; (16) Surface Tension: 53.4 dyne/cm; (17) Density: 1.257 g/cm³; (18) Flash Point: 206.4 °C; (19) Enthalpy of Vaporization: 70.74 kJ/mol; (20) Boiling Point: 417.6 °C at 760 mmHg; (21) Vapour Pressure: 1.01E-07 mmHg at 25 °C.

Preparation of L-Cysteine,S-[(4-methoxyphenyl)methyl]-: this chemical can be prepared by 1-Chloromethyl-4-methoxy-benzene with L-cysteine.

This reaction needs reagent TFA and solvent CH₂Cl₂ at temperature of 0 °C. The reaction time is 30 min. The yield is 81 %.

Uses of L-Cysteine,S-[(4-methoxyphenyl)methyl]-: it can react with S-(4-Methoxybenzyl)-L-cysteine to give L-Cysteine.

The reaction occurs with reagent CF₃CO₂H and solvent CH₂Cl₂ at temperature of 20 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:[O-]C(=O)[C@@H]([NH3+])CSCc1ccc(OC)cc1
(2) InChI: InChI=1/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
(3) InChIKey:PQPZSPJVMUCVAQ-JTQLQIEIBO