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Fmoc-L-Tyr(Tbu)-Oh
CAS: 71989-38-3 | C28H29NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
71989-38-3
Molecular Formula:
C28H29NO5
Molecular Mass:
459.54 g/mol
Names and Synonyms:
Fmoc-L-Tyr(Tbu)-Oh
L-Tyrosine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine
NSC 334301
(S)-3-(4-tert-Butoxyphenyl)-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]propionic acid
Fmoc-L-Tyr(tBu)-OH
(2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
(2S)-3-[4-(tert-Butoxy)phenyl]-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid
Identifiers:
SMILES:
CC(C)(C)Oc1ccc(C[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
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
Key Properties
Melting Point
150-152 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.54 g/mol | CAS Common Chemistry |
| 459.54200000000014 g/mol | RDKit | |
| 459.20457302799997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(OC(C)(C)C)C=C4 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JAUKCFULLJFBFN-VWLOTQADSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C | CAS Common Chemistry |
| Name | Fmoc-L-Tyr(tBu)-OH | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 5.602700000000005 | RDKit |
| Molar Refractivity | 131.6876 | RDKit |
