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71989-38-3 structure

fmoc-O-tert-butyl-L-tyrosine

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CAS No.:71989-38-3
EINECS(EC#): 276-262-7
Molecular Weight:459.542
Molecular Formula:C28H29NO5 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (2s)-2-[[9h-fluoren-9-ylmethoxy(oxo)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (2s)-3-(4-(tert-butoxy)phenyl)-2-(((9h-fluoren-9-ylmethoxy)carbonyl)amino)propanoic acid (s)-2-(((9h-fluoren-9-yl)methoxy)carbonylamino)-3-(4-tert-butoxyphenyl)propanoic acid (s)-3-(4-tert-butoxy-phenyl)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-propionic acid 4-tert-butoxy-fmoc-phe-oh 9-fluorenylmethoxycarbonyl-o-t-butyl-l-tyrosine A837392 AB0007312 AB1002806 AC-11092 AC1Q1NH1 AJ-35109 AS-14179 CF-058 CHEMBL558872 DB-029843 F0506 fmoc-o-(tert-butyl)-l-tyrosine fmoc-o-tert-butyl-l-tyrosine fmoc-tyr(but) Fmoc-Tyr(But)-OH fmoc-tyr(otbu) fmoc-tyr(tbu) fmoctyr(tbu)oh fmoc-tyr(t-bu)-oh fmoc-tyr(tbu)-oh fmoc-tyr(tbu)-oh, >=98.0% (hplc) JAUKCFULLJFBFN-VWLOTQADSA-N K222 LT00112285 M03428 M-5524 mfcd00037129 MOLPORT-002-317-347 N-(9-Fluorenyl Methoxy Carbonyl)-O-Tertbutyl-L-Tyrosine n-(9-fluorenylmethoxy carbonyl)-o-tert-butyl-l-tyrosine n-(9-fluorenylmethoxycarbonyl)-o-tert-butyl-l-tyrosine n-[(9h-fluoren-9-ylmethoxy)carbonyl]-o-(2-methyl-2-propanyl)-l-tyrosine n-9-fluorenylmethyloxycarbonyl-o-t-butyl-l-tyrosine n-alpha-(9-fluorenylmethyloxycarbonyl)-o-t-butyl-l-tyrosine n-alpha-(9-fluorenylmethyloxycarbonyl)-o-t-butyl-ptyrosine nalpha-[(9h-fluoren-9-ylmethoxy)carbonyl]-o-tert-butyl-l-tyrosine n-alpha-fmoc-o-t-butyl-l-tyrosine nalpha-fmoc-o-tert-butyl-l-tyrosine n-fmoc-o-t-butyl-l-tyrosine n-fmoc-o-tert-butyl-tyrosine o-(tert-butyl)-n-[(9h-fluoren-9-yl-methoxy)carbonyl]-l-tyrosine o-tert-butyl-nalpha-fmoc-l-tyrosine Q-101757 RTR-023597 SC-06511 SCHEMBL119588 ST2414557 SY029769 TL8006634 TR-023597 ZINC2384757

1.2 Inchi
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
1.3 InChkey
JAUKCFULLJFBFN-VWLOTQADSA-N
1.4 Canonical Smiles
CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
2. 3D Conformer
3. Properties
3.1 Appearance
White to off-white crystalline powder
3.2 Density
1.218
3.3 Melting Point
153-156℃
3.4 Boiling Point
658.2 °C at 760 mmHg
3.5 Refractive Index
-30 ° (C=1, DMF)
3.6 Flash Point
351.9 °C
3.7 Alpha
-28 o (C=1, DMF)
3.8 Stability
Stable under normal temperatures and pressures.
3.8 Stability
3.9 Storage temp
2-8°C
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
36/37/38
4.3 Safety Statements
26
4.4 Safety

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3

4.5 Specification

?L-Tyrosine,O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- , its cas register number 71989-38-3. It also can be called?Fmoc-O-tert-butyl-L-tyrosine?; N-Fmoc-O-tert-butyl-L-tyrosine ; O-(tert-Butyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine ; and?Fmoc-Tyr(tBu)-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:459.542g/mol
  • Molecular Formula:C28H29NO5
  • Compound Is Canonicalized:True
  • Exact Mass:459.205
  • Monoisotopic Mass:459.205
  • Complexity:673
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9A^2
  • Heavy Atom Count:34
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAHgAQCAAADWzhmAYyDoLABgCI AiDSGAACCAAgIAAIiIGOCIkOJjKEsTuOeCCk1hEYqAeYyPCOoAAAAAAQAABAAAAAACAAAQAACAAA AA==
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