3D Mol Similar

FMOC-S-trityl-L-cysteine

: Iupac Name：(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic
acid; CAS No.: 103213-32-7; Molecular Weight：585.71134; Modify Date.: 2023-04-30 05:17

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1. Names and Identifiers

: 1.1 Name; FMOC-S-trityl-L-cysteine; 1.2 Synonyms; (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid (2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(tritylsulfanyl)propanoic acid (2S,3aR,7aR)-1-[(2S)-2-{[(1R)-1-Carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name) 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(tritylthio)propanoic acid Cysteine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-S-(triphenylmethyl)- FMOC-CYS(TRT) FMOC-CYS(TRT)-OH FMOC-CYSTEINE(TRT)-OH FMOC-L-CYS(TRITYL) FMOC-L-CYS(TRT) FMOC-L-CYS(TRT)-OH FMOC-L-CYSTEINE (TRT) FMOC-L-CYSTEINE(TRITYL) MFCD00038538 N-(9-Fluorenyl methoxy carbonyl)-S-trityl-L-cysteine N-[(9H-Fluoren-9-ylMethoxy)carbonyl]-S-(triphenylMethyl)-L-cysteine N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-S-tritylcysteine Na-Fmoc-Ng-trityl-L-glutamine N-Fmoc-S-trityl-L-cysteine; View all

1.3 CAS No.: 103213-32-7

1.4 CID: 128239

1.5 EINECS(EC#): 600-408-4

1.6 Molecular Formula: C37H31NO4S (isomer)

1.7 Inchi: InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1

1.8 InChIkey: KLBPUVPNPAJWHZ-UMSFTDKQSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

1.10 Isomers Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

2. Properties

2.1 Density: 1.27

2.1 Melting point: 172-177℃

2.1 Boiling point: 763.4 °C at 760 mmHg

2.1 Refractive index: 18 ° (C=1, THF)

2.1 Flash Point: 415.5 °C

2.1 Precise Quality: 585.19700

2.1 PSA: 100.93000

2.1 logP: 8.09450

2.1 Appearance: White to almost white Powder

2.2 Storage: Keep Cold.

2.3 Chemical Properties: white to light yellow crystal powde FMOC-S-trityl-L-cysteineSupplier

2.4 Color/Form: White to almost white

2.5 pKa: 3.70±0.10(Predicted)

2.6 Water Solubility: Insoluble in water. soluble in most organic solvents.

2.7 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S22;S24/25

3.1 Hazard Declaration: H302

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-26?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
F: 9-21
Hazard Note: Irritant

3.2 Specification: ?Fmoc-Cys(Trt)-OH , its cas register number is 103213-32-7. It also can be called?2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(tritylthio)propanoic acid; Fmoc-Cys(Trt)-OH .
?Fmoc-Cys(Trt)-OH (CAS NO.103213-32-7) could be stable. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents, acids, acid chlorides, carbon dioxide, acid anhydrides. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. However, its hazardous polymerization will not occur.

3.3 Toxicity: ?Fmoc-Cys(Trt)-OH (CAS NO.103213-32-7)?hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Other Information

6.0 Usage: It is potentially useful for proteomics studies, and solid phase peptide synthesis techniques. Cysteine is versatile amino acid involved with many biological processes, including the formation of disulfide bonds - a critical component of protein structure. This compound could be useful as an unusual amino acid analog to aid in the deconvolution of protein structure and function.

6.1 Uses

Fmoc-Cys(Trt)-OH is an N-terminal protected cysteine derivative used in peptide synthesis. Some of the examples are:

Synthesis of mono- and bi-functionalized platinum(IV) complexes to target angiogenic tumor vasculature.
Synthesis of proteins through native chemical ligation of peptide hydrazides as thioester surrogates via solid-phase synthesis.
Synthesis of glycoconjugates by conjugating reducing sugars to cysteine residues of peptides.

6.2 Mesh Entry Terms: Fmoc-S-trityl-Cys

6.3 BRN: 4221286

6.4 Chemical Properties: white to light yellow crystal powde

7. Computational chemical data

Molecular Weight: 585.71134g/mol
Molecular Formula: C₃₇H₃₁NO₄S
Compound Is Canonicalized: True
XLogP3-AA: 8
Exact Mass: 585.19737964
Monoisotopic Mass: 585.19737964
Complexity: 841
Rotatable Bond Count: 11
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 101
Heavy Atom Count: 43
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB+OABAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGABVAAAHgQQCAAADSjl2AawCILABgiIAiDSGAACAAAgABAIiIGIAIkKICKgETCIYAAk1gE4iAeAwPAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

8. Question & Answer

How is FMOC-S-trityl-L-cysteine synthesized and used in peptide synthesis? May 28 2023
Background and Overview S-Phenylmethyl-L-cysteine is a common pharmaceutical intermediate widely used in peptide synthesis. It can exist in both free thiol form and disulfide bond form. However, due t..

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