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Molecule
N5-[(Phenylmethoxy)Carbonyl]-L-Ornithine
CAS: 3304-51-6 · C13H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3304-51-6
- Molecular Formula
- C13H18N2O4
- Molecular Mass
- 266.30 g/mol
Identifiers
CAS Registry Number
3304-51-6
SMILES
N[C@@H](CCCN=C(O)OCc1ccccc1)C(=O)O
InChI Key
VULSXQYFUHKBAN-NSHDSACASA-N
InChI
InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
Names and Synonyms
- N5-[(Phenylmethoxy)Carbonyl]-L-Ornithine Common Name
- L-Ornithine, N5-[(phenylmethoxy)carbonyl]- Synonym
- Ornithine, N5-carboxy-, N5-benzyl ester, L- Synonym
- Ornithine, N5-carboxy-, N-benzyl ester Synonym
- L-Ornithine, N5-carboxy-, N-benzyl ester Synonym
- N5-[(Phenylmethoxy)carbonyl]-L-ornithine Synonym
- δ-N-Benzyloxycarbonyl-L-ornithine Synonym
- N5-Carboxyornithine N5-benzyl ester Synonym
- Nδ-Benzyloxycarbonyl-L-ornithine Synonym
- N5-(Benzyloxycarbonyl)ornithine Synonym
- (S)-2-Amino-5-(phenylmethoxycarbonylamino)pentanoic acid Synonym
- N-δ-Cbz-L-ornithine Synonym
- (2S)-2-Amino-5-[[(benzyloxy)carbonyl]amino]pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.297 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VULSXQYFUHKBAN-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | N5-[(Phenylmethoxy)carbonyl]-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.14 Ų | RDKit |
| LogP | 1.3092999999999995 | RDKit |
| 1.3093 | RDKit | |
| Molar Refractivity | 71.00700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 266.126657056 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 = 266.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O4.
