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Molecule
Benzyloxycarbonyl-L-Leucine
CAS: 2018-66-8 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2018-66-8
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
2018-66-8
SMILES
CC(C)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
USPFMEKVPDBMCG-LBPRGKRZSA-N
InChI
InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
Names and Synonyms
- Benzyloxycarbonyl-L-Leucine Common Name
- L-Leucine, N-[(phenylmethoxy)carbonyl]- Synonym
- Leucine, N-carboxy-, N-benzyl ester, L- Synonym
- Leucine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-leucine Synonym
- Benzyloxycarbonyl-L-leucine Synonym
- (Carbobenzoxy)leucine Synonym
- N-Carbobenzoxy-L-leucine Synonym
- N-Carboxy-L-leucine N-benzyl ester Synonym
- N-(Benzyloxycarbonyl)leucine Synonym
- N-(Benzyloxycarbonyl)-L-leucine Synonym
- (Benzyloxycarbonyl)leucine Synonym
- Carbobenzoxy-L-leucine Synonym
- N-Carbobenzyloxy-L-leucine Synonym
- (Carbobenzyloxy)-L-leucine Synonym
- N-(Carbobenzoxy)leucine Synonym
- L-N-(Benzyloxycarbonyl)leucine Synonym
- L-(Carbobenzyloxy)leucine Synonym
- CBZ-L-leucine Synonym
- NSC 60039 Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]-4-methylpentanoic acid Synonym
- (2S)-4-Methyl-2-(phenylmethoxycarbonylamino)pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.31 g/mol | CAS Common Chemistry |
| 265.30899999999997 g/mol | RDKit | |
| 265.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USPFMEKVPDBMCG-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Benzyloxycarbonyl-L-leucine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.6165000000000003 | RDKit |
| 2.6165 | RDKit | |
| Molar Refractivity | 72.17360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 265.131408088 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 |
|---|
200 ppm
180
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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.
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MW = 265.31 g/mol. Edit any field — others recompute live.
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