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Molecule
N-(9-Fluorenylmethoxycarbonyl)-L-Glutamic Acid Γ-Tert-Butyl Ester
CAS: 71989-18-9 · C24H27NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71989-18-9
- Molecular Formula
- C24H27NO6
- Molecular Mass
- 425.48 g/mol
Identifiers
CAS Registry Number
71989-18-9
SMILES
CC(C)(C)OC(=O)CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
OTKXCALUHMPIGM-FQEVSTJZSA-N
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
Names and Synonyms
- N-(9-Fluorenylmethoxycarbonyl)-L-Glutamic Acid Γ-Tert-Butyl Ester Synonym
- L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester Synonym
- N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid γ-tert-butyl ester Synonym
- N-(9-Fluorenylmethoxycarbonyl)glutamic acid γ-tert-butyl ester Synonym
- (2S)-5-tert-Butoxy-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]-5-oxopentanoic acid Synonym
- (2S)-5-(tert-Butoxy)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)-5-oxopentanoic acid Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid Synonym
- (2S)-5-tert-Butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.48 g/mol | CAS Common Chemistry |
| 425.4810000000001 g/mol | RDKit | |
| 425.481 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCC(=O)OC(C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OTKXCALUHMPIGM-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 83-90 °C | CAS Common Chemistry |
| Name | N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid γ-tert-butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 4.304600000000002 | RDKit |
| 4.3046 | RDKit | |
| Molar Refractivity | 116.23960000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 425.18383758399995 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 = 425.48 g/mol. Edit any field — others recompute live.
