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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
Names and Synonyms:
Fmoc-L-Asp(Otbu)-Oh
L-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester
N-(9-Fluorenylmethoxycarbonyl)-L-aspartic acid β-tert-butyl ester
N-(9-Fluorenylmethoxycarbonyl)aspartic acid 4-tert-butyl ester
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-tert-butoxy-4-oxo-butanoic acid
(2S)-4-tert-Butoxy-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]-4-oxobutanoic acid
4-tert-Butyl N-(fluoren-9-ylmethoxycarbonyl)-L-aspartate
Fmoc-L-Asp(OtBu)-OH
Fmoc-Asp(tBu)-OH
Fmoc-L-Asp(OtBu)
(2S)-4-(tert-Butoxy)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)-4-oxobutanoic acid
(2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
(2S)-4-tert-Butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)C[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
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
Key Properties
Melting Point
149-152 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 411.45 g/mol | CAS Common Chemistry |
| 411.4540000000001 g/mol | RDKit | |
| 411.16818751999995 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 |
| Molar Refractivity | 111.62260000000006 | RDKit |
