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N-[(1,1-Dimethylethoxy)Carbonyl]-L-Homoserine
CAS: 41088-86-2 | C9H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41088-86-2
Molecular Formula:
C9H17NO5
Molecular Mass:
219.24 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-L-Homoserine
L-Homoserine, N-[(1,1-dimethylethoxy)carbonyl]-
N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine
N-tert-Butoxycarbonyl-L-homoserine
(S)-2-(tert-Butoxycarbonylamino)-4-hydroxybutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CCO)C(=O)O
InChI:
InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m0/s1
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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23699999999997 g/mol | RDKit | |
| 219.110672644 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PZEMWPDUXBZKJN-LURJTMIESA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| LogP | 0.5510999999999999 | RDKit |
| Molar Refractivity | 54.028400000000026 | RDKit |
