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N-(Tert-Butoxycarbonyl)Aspartic Acid Benzyl Ester
CAS: 30925-18-9 | C16H21NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30925-18-9
Molecular Formula:
C16H21NO6
Molecular Mass:
323.35 g/mol
Names and Synonyms:
N-(Tert-Butoxycarbonyl)Aspartic Acid Benzyl Ester
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(phenylmethyl) ester
α-Benzyl N-(tert-butoxycarbonyl)-L-aspartate
N-(tert-Butoxycarbonyl)aspartic acid benzyl ester
N-tert-Butoxycarbonyl-L-aspartic acid α-benzyl ester
N-(tert-Butoxycarbonyl)aspartic acid 1-benzyl ester
(S)-2-(tert-Butoxycarbonylamino)succinic acid benzyl ester
(S)-4-(Benzyloxy)-3-[(tertbutoxycarbonyl)amino]-4-oxobutanoic acid
(3S)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChI:
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 | 323.35 g/mol | CAS Common Chemistry |
| 323.34499999999997 g/mol | RDKit | |
| 323.13688739200006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OCC=1C=CC=CC1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDRWTKQWSXGSTM-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)aspartic acid benzyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.3022 | RDKit |
| Molar Refractivity | 83.18060000000006 | RDKit |
