Fmoc-L-glutamic acid 5-tert-butyl ester structure

3D Mol Similar

Fmoc-L-glutamic acid 5-tert-butyl ester

Iupac Name：(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

CAS No.: 71989-18-9

Molecular Weight：425.481

Modify Date.: 2022-10-31 05:54

Introduction: Used as an amino acid protection monomer, for peptide synthesis. View more+

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1. Names and Identifiers

1.1 Name: Fmoc-L-glutamic acid 5-tert-butyl ester
1.2 Synonyms: (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (2S)-5-(tert-Butoxy)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)-5-oxopentanoic acid (2S)-5-tert-Butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-pentanoic acid (2S)-5-tert-Butoxy-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]-5-oxopentanoic acid 5-tert-Butyl N-Fmoc-L-glutamate Fmoc-Glu(OtBu)-OH L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester N-(9-Fluorenylmethoxycarbonyl)glutamic acid γ-tert-butyl ester N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid γ-tert-butyl ester N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-glutamic Acid 5-tert-Butyl Ester N-9-FLUORENYLMETHYLOXYCARBONYL-L-GLUTAMIC ACID GAMMA-T-BUTYL ESTER N-9-FLUORENYLMETHYLOXYCARBONYL-L-GLUTAMIC ACID GAMMA-TERT-BUTYL ESTER N-ALPHA-(9-FLUORENYLMETHOXYCARBONYL)-GAMMA-T-BUTYL-L-GLUTAMIC ACID N-ALPHA-(9-FLUORENYLMETHYLOXYCARBONYL)-L-GLUTAMIC-ACID-GAMMA-T-BUTYL ESTER N-ALPHA-FMOC-L-GLUTAMIC ACID GAMMA-T-BUTYL ESTER N-ALPHA-FMOC-L-GLUTAMIC ACID GAMMA-TERT-BUTYL ESTER N-FMOC-L-GLUTAMIC ACID GAMMA-T-BUTYL ESTER N-FMOC-O-T-BUTYL-L-GLU

1.3 CAS No.: 71989-18-9

1.4 CID: 2724637

1.5 EINECS(EC#): 276-253-8

1.6 Molecular Formula: C24H27NO6 (isomer)

1.7 Inchi: InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1

1.8 InChkey: OTKXCALUHMPIGM-FQEVSTJZSA-N

1.9 Canonical Smiles: CC(C)(C)OC(=O)CCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

1.10 Isomers Smiles: CC(C)(C)OC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

2. Properties

2.1 Density: 1.232

2.1 Melting point: 83-90℃

2.1 Boiling point: 638.1 °C at 760 mmHg

2.1 Refractive index: -4 ° (C=1, 80% AcOH)

2.1 Flash Point: 339.7 °C

2.1 Precise Quality: 425.18400

2.1 PSA: 101.93000

2.1 logP: 4.49110

2.1 Solubility: 5 mmole in 10ml DMF clearly soluble

2.2 Appearance: White powder

2.3 Storage: Keep Cold.

2.4 Chemical Properties: White powder Fmoc-L-glutamic acid 5-tert-butyl ester Preparation Products And Raw materials Raw materials

2.5 pKa: 3.70±0.10(Predicted)

2.6 Water Solubility: 5 mmole in 10ml DMF clearly soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-27-36/37/39

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: 26-27-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S27:Take off immediately all contaminated clothing.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3

3.2 Specification: ?Fmoc-Glu(OtBu)-OH , its cas register number 71989-18-9. It also can be called?Fmoc-L-glutamic acid 5-tert-butyl ester ; 5-tert-Butyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-aminoglutarate ; and?Fmoc-Glu(OtBu)-OH .

3.3 Toxicity: RTECS Number: No RTECS number has been assigned to Fmoc-Glu(OtBu)-OH.

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

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5. Synthesis Route

71989-18-9Total: 5 Synthesis Route

851713-96-7

71989-18-9 218 Suppliers

Literatures:
Sedighi, Minoo; Lipton, Mark A. Organic Letters, 2005 , vol. 7, # 8 p. 1473 - 1475
Yield: ~84%

2419-56-9 88 Suppliers

88744-04-1 28 Suppliers

71989-18-9 218 Suppliers

Literatures:
Schoen, Istvan; Kisfaludy, Lajos Synthesis, 1986 , # 4 p. 303 - 305
Yield: ~93%

2419-56-9 88 Suppliers

82911-69-1 282 Suppliers

71989-18-9 218 Suppliers

Literatures:
Nowshuddin, Shaik; Rao; Reddy, A. Ram Synthetic Communications, 2009 , vol. 39, # 11 p. 2022 - 2031
Yield: ~60%

View all

6. Precursor and Product

precursor:

2419-56-9

88744-04-1

102774-86-7

82911-69-1

56-86-0

851713-96-7

115-11-7

product :

153815-59-9

157-03-9

203854-49-3

122350-52-1

144120-54-7

104091-09-0

101214-22-6

86061-04-3

1116-22-9

145038-49-9

7. Computational chemical data

Molecular Weight: 425.481g/mol
Molecular Formula: C₂₄H₂₇NO₆
Compound Is Canonicalized: True
XLogP3-AA: 3.9
Exact Mass: 425.18383758
Monoisotopic Mass: 425.18383758
Complexity: 635
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 102
Heavy Atom Count: 31
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: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQCAAADWzhmAYyCILABgCIAiDSGAACAAAgAAAIiIGIAIkKIDKAkTCOYAAk1gEYiAes5vgOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

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Fomc-Glu(OtBu)-OH