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Molecule
Benzyloxycarbonyl-L-Valine
CAS: 1149-26-4 · C13H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1149-26-4
- Molecular Formula
- C13H17NO4
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
1149-26-4
SMILES
CC(C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
CANZBRDGRHNSGZ-NSHDSACASA-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)/t11-/m0/s1
Names and Synonyms
- Benzyloxycarbonyl-L-Valine Synonym
- L-Valine, N-[(phenylmethoxy)carbonyl]- Synonym
- Valine, N-carboxy-, N-benzyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-valine Synonym
- N-Carbobenzoxy-L-valine Synonym
- N-(Benzyloxycarbonyl)valine Synonym
- Benzyloxycarbonyl-L-valine Synonym
- N-Carbobenzoxyvaline Synonym
- N-(Benzyloxycarbonyl)-L-valine Synonym
- Carbobenzoxy-L-valine Synonym
- N-Benzyloxycarbonyl-(S)-valine Synonym
- CBZ-L-valine Synonym
- N-Carbobenzyloxy-L-valine Synonym
- (+)-N-[(Phenylmethoxy)carbonyl]-L-valine Synonym
- (S)-2-[(Benzyloxycarbonyl)amino]-3-methylbutanoic acid Synonym
- (2S)-2-[(Benzyloxycarbonyl)amino]-3-methylbutanoic acid Synonym
- (2S)-3-Methyl-2-(phenylmethoxycarbonylamino)butanoic 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)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CANZBRDGRHNSGZ-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | Benzyloxycarbonyl-L-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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
