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Molecule
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
Identifiers
CAS Registry Number
3588-63-4
SMILES
CC(C)C(N=C(O)OCc1ccccc1)C(=O)O
InChI Key
CANZBRDGRHNSGZ-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(Benzyloxycarbonyl)-Dl-Valine Common Name
- Valine, N-[(phenylmethoxy)carbonyl]- Synonym
- Valine, N-carboxy-, N-benzyl ester, DL- Synonym
- DL-Valine, N-[(phenylmethoxy)carbonyl]- Synonym
- N-[(Phenylmethoxy)carbonyl]valine Synonym
- N-(Benzyloxycarbonyl)-DL-valine Synonym
- N-Carbobenzoxy-DL-valine Synonym
- N-Carbobenzyloxy-DL-valine Synonym
- NSC 33501 Synonym
- DL-Cbz-Valine Synonym
- DL-Cbz valine Synonym
- 2-(((Benzyloxy)carbonyl)amino)-3-methylbutanoicacid Synonym
- 3-Methyl-2-(phenylmethoxycarbonylamino)butanoic acid Synonym
- 2-[[(Benzyloxy)carbonyl]amino]-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999998 g/mol | RDKit | |
| 251.282 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 251.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4.
