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N-Tert-Butoxycarbonyl-O-Benzylserine
CAS: 23680-31-1 | C15H21NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
23680-31-1
Molecular Formula:
C15H21NO5
Molecular Mass:
295.34 g/mol
Names and Synonyms:
N-Tert-Butoxycarbonyl-O-Benzylserine
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
Alanine, 3-(benzyloxy)-N-carboxy-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-serine
O-Benzyl-N-tert-butoxycarbonyl-L-serine
tert-Butoxycarbonyl-O-benzyl-L-serine
O-Benzyl-N-(tert-butyloxycarbonyl)serine
N-tert-Butoxycarbonyl-O-benzylserine
N-tert-Butoxycarbonyl-O-benzyl-L-serine
tert-Butoxycarbonyl-O-benzylserine
N-tert-Butyloxycarbonyl-O-benzyl-L-serine
N-(tert-Butoxycarbonyl)serine benzyl ether
BOC-O-benzylserine
NSC 334364
(2S)-3-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid
(S)-3-[(Benzyl)oxy]-2-[(tert-butoxycarbonyl)amino]propionic acid
(S)-3-(Benzyloxy)-2-(tert-butoxycarbonylamino)propanoic acid
O-Benzyl-N-(tert-butoxycarbonyl)-L-serine
Boc-L-Ser(Bn)OH
(2S)-3-(Benzyloxy)-2-[[(tert-butoxy)carbonyl]amino]propanoic acid
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acid
(2S)-3-Benzyloxy-2-(tert-butoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](COCc1ccccc1)C(=O)O
InChI:
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
Key Properties
Melting Point
79 °C @ Solvent: Hexane
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 | 295.34 g/mol | CAS Common Chemistry |
| 295.33500000000004 g/mol | RDKit | |
| 295.141972772 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)COCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMBKPDOAQVGTST-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 79 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-O-benzylserine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 2.3855 | RDKit |
| Molar Refractivity | 78.42360000000005 | RDKit |
