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Molecule
Boc-L-Valine
CAS: 13734-41-3 · C10H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13734-41-3
- Molecular Formula
- C10H19NO4
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
13734-41-3
SMILES
CC(C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
SZXBQTSZISFIAO-ZETCQYMHSA-N
InChI
InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
Names and Synonyms
- Boc-L-Valine Synonym
- L-Valine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Valine, N-carboxy-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-valine Synonym
- N-tert-Butoxycarbonyl-L-valine Synonym
- tert-Butoxycarbonyl-L-valine Synonym
- N-tert-Butoxycarbonylvaline Synonym
- N-tert-Butyloxycarbonyl-L-valine Synonym
- N-α-tert-Butoxycarbonyl-L-valine Synonym
- BOC-valine Synonym
- N-tert-Butyloxycarbonylvaline Synonym
- Boc-L-valine Synonym
- t-Butoxycarbonyl-L-valine Synonym
- (S)-N-tert-Butoxycarbonylvaline Synonym
- (2S)-2-(tert-Butoxycarbonylamino)-3-methylbutanoic acid Synonym
- N-BOC-L-valine Synonym
- NSC 197197 Synonym
- N-BOC-valine Synonym
- (S)-2-(tert-Butoxycarbonylamino)-3-methylbutanoic acid Synonym
- (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbutanoic acid Synonym
- N-tert-Butoxycarbonyl-L-valine vinyl ester Synonym
- (S)-2-(Boc-amino)-3-methylbutyric acid Synonym
- (S)-Boc-Valine Synonym
- Boc-L-Val Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-methylbutanoic acid Synonym
- (2S)-3-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26499999999996 g/mol | RDKit | |
| 217.265 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.185 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZXBQTSZISFIAO-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 77-79 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Boc-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.8247 | RDKit |
| Molar Refractivity | 57.16360000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 217.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 217.27 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO4.
