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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Isoleucine
CAS: 3160-59-6 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3160-59-6
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
3160-59-6
SMILES
CC[C@H](C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
JSHXJPFZKBRLFU-JQWIXIFHSA-N
InChI
InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Isoleucine Common Name
- L-Isoleucine, N-[(phenylmethoxy)carbonyl]- Synonym
- Isoleucine, N-carboxy-, N-benzyl ester, L- Synonym
- Isoleucine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-isoleucine Synonym
- N-Carbobenzoxy-L-isoleucine Synonym
- N-Benzyloxycarbonyl-L-isoleucine Synonym
- N-(Benzyloxycarbonyl)isoleucine Synonym
- N-(Carbobenzyloxy)isoleucine Synonym
- CBZ-L-Isoleucine Synonym
- N-Carbobenzyloxy-L-isoleucine Synonym
- ((Benzyloxy)carbonyl)-L-isoleucine 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)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JSHXJPFZKBRLFU-JQWIXIFHSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-isoleucine | 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
9
8
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6
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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 |
|---|
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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