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Molecule
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
Identifiers
CAS Registry Number
71989-38-3
SMILES
CC(C)(C)Oc1ccc(C[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChI Key
JAUKCFULLJFBFN-VWLOTQADSA-N
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
Names and Synonyms
- Fmoc-L-Tyr(Tbu)-Oh Synonym
- L-Tyrosine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine Synonym
- NSC 334301 Synonym
- (S)-3-(4-tert-Butoxyphenyl)-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]propionic acid Synonym
- Fmoc-L-Tyr(tBu)-OH Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid Synonym
- (2S)-3-[4-(tert-Butoxy)phenyl]-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.54 g/mol | CAS Common Chemistry |
| 459.54200000000014 g/mol | RDKit | |
| 459.542 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 |
| 88.35 Ų | RDKit | |
| LogP | 5.602700000000005 | RDKit |
| 5.6027 | RDKit | |
| Molar Refractivity | 131.6876 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 459.20457302799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 459.54 g/mol. Edit any field — others recompute live.
