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N-(Benzyloxycarbonyl)-Dl-Valine
CAS: 3588-63-4 | C13H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3588-63-4
Molecular Formula:
C13H17NO4
Molecular Mass:
251.28 g/mol
Names and Synonyms:
N-(Benzyloxycarbonyl)-Dl-Valine
Valine, N-[(phenylmethoxy)carbonyl]-
Valine, N-carboxy-, N-benzyl ester, DL-
DL-Valine, N-[(phenylmethoxy)carbonyl]-
N-[(Phenylmethoxy)carbonyl]valine
N-(Benzyloxycarbonyl)-DL-valine
N-Carbobenzoxy-DL-valine
N-Carbobenzyloxy-DL-valine
NSC 33501
DL-Cbz-Valine
DL-Cbz valine
2-(((Benzyloxy)carbonyl)amino)-3-methylbutanoicacid
3-Methyl-2-(phenylmethoxycarbonylamino)butanoic acid
2-[[(Benzyloxy)carbonyl]amino]-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)C(N=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)
Key Properties
Melting Point
72-73 °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 |
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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 | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999998 g/mol | RDKit | |
| 251.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CANZBRDGRHNSGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-73 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-DL-valine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.2264 | RDKit |
| Molar Refractivity | 67.55660000000003 | RDKit |
