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71989-18-9 structure

L-Glutamicacid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CAS No.:71989-18-9
EINECS(EC#): 276-253-8
Molecular Weight:425.481
Molecular Formula:C24H27NO6 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2s)-5-(tert-butoxy)-2-{[(9h-fluoren-9-ylmethoxy)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-oxopentanoicacid (2s)-5-tert-butoxy-2-{[(9h-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid (non-preferred name) (s)-2-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-5-(tert-butoxy)-5-oxopentanoic acid 38560A 5-tert-butyl n-[(9h-fluoren-9-ylmethoxy)carbonyl]-l-glutamate 5-tert-butyl n-fmoc-l-glutamate AB1003008 AC1Q1MQA AC1Q1MQB AJ-35113 AK-46036 AM031524 AN-15183 AS-14175 B3167 CF-182 DB-029820 EN300-70200 FC1239 fmoc-glu(obut) fmoc-glu(otbu)-oh fmoc-glu(otbu)-oh, >=98.0% (hplc) fmoc-l-glutamic acid ?-tert-butyl ester fmoc-l-glutamic acid 5-tert-butyl ester FT-0081974 G00016-WATSON-INT KB-77402 M03409 MCULE-4599051642 mfcd00037135 MOLPORT-003-925-586 N-(9-Fluorenylmethoxycarbonyl)glutamic acid g-tert-butyl ester N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid g-tert-butylester n-(fmoc-)glutamic acid 5-tert-butyl ester n-[(9h-fluoren-9-ylmethoxy)carbonyl]-l-glutamic acid 5-tert-butyl ester NE10926 n-fmoc-l-glutamic acid 5-tert-butyl ester OTKXCALUHMPIGM-FQEVSTJZSA-N Q-101758 RL04747 RTR-023589 SCHEMBL117964 STL466194 TL8006630 TR-023589 ZINC2384762

1.2 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
1.3 InChkey
OTKXCALUHMPIGM-FQEVSTJZSA-N
1.4 Canonical Smiles
CC(C)(C)OC(=O)CCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. 3D Conformer
3. Properties
3.1 Appearance
White powder
3.2 Density
1.232
3.3 Melting Point
83-90℃
3.4 Boiling Point
638.1 °C at 760 mmHg
3.5 Refractive Index
-4 ° (C=1, 80% AcOH)
3.6 Flash Point
339.7 °C
3.7 Alpha
-4.5 o (C=1, 80% ACETIC ACID)
3.8 Solubility
5 mmole in 10ml DMF clearly soluble
3.9 Stability
Stable under normal temperatures and pressures.
3.9 Stability
3.10 Storage temp
2-8°C
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
26-27-36/37/39
4.4 Safety

Hazard Codes:?IrritantXi
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

4.5 Toxicity

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

4.6 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 .

5. 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

8. Computational chemical data
  • Molecular Weight:425.481g/mol
  • Molecular Formula:C24H27NO6
  • Compound Is Canonicalized:True
  • Exact Mass:425.184
  • Monoisotopic Mass:425.184
  • Complexity:635
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:102A^2
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQCAAADWzhmAYyCILABgCI AiDSGAACAAAgAAAIiIGIAIkKIDKAkTCOYAAk1gEYiAes5vgOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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