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Molecule
Fmoc-L-Asp(Otbu)-Oh
CAS: 71989-14-5 · C23H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71989-14-5
- Molecular Formula
- C23H25NO6
- Molecular Mass
- 411.45 g/mol
Identifiers
CAS Registry Number
71989-14-5
SMILES
CC(C)(C)OC(=O)C[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
FODJWPHPWBKDON-IBGZPJMESA-N
InChI
InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
Names and Synonyms
- Fmoc-L-Asp(Otbu)-Oh Synonym
- L-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester Synonym
- N-(9-Fluorenylmethoxycarbonyl)-L-aspartic acid β-tert-butyl ester Synonym
- N-(9-Fluorenylmethoxycarbonyl)aspartic acid 4-tert-butyl ester Synonym
- (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-tert-butoxy-4-oxo-butanoic acid Synonym
- (2S)-4-tert-Butoxy-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]-4-oxobutanoic acid Synonym
- 4-tert-Butyl N-(fluoren-9-ylmethoxycarbonyl)-L-aspartate Synonym
- Fmoc-L-Asp(OtBu)-OH Synonym
- Fmoc-Asp(tBu)-OH Synonym
- Fmoc-L-Asp(OtBu) Synonym
- (2S)-4-(tert-Butoxy)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)-4-oxobutanoic acid Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid Synonym
- (2S)-4-tert-Butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.45 g/mol | CAS Common Chemistry |
| 411.4540000000001 g/mol | RDKit | |
| 411.454 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FODJWPHPWBKDON-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 149-152 °C | CAS Common Chemistry |
| Name | Fmoc-L-Asp(OtBu)-OH | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 3.914500000000002 | RDKit |
| 3.9145 | RDKit | |
| Molar Refractivity | 111.62260000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 411.16818751999995 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 = 411.45 g/mol. Edit any field — others recompute live.
