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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
Names and Synonyms:
N5-[(Phenylmethoxy)Carbonyl]-L-Ornithine
L-Ornithine, N5-[(phenylmethoxy)carbonyl]-
Ornithine, N5-carboxy-, N5-benzyl ester, L-
Ornithine, N5-carboxy-, N-benzyl ester
L-Ornithine, N5-carboxy-, N-benzyl ester
N5-[(Phenylmethoxy)carbonyl]-L-ornithine
δ-N-Benzyloxycarbonyl-L-ornithine
N5-Carboxyornithine N5-benzyl ester
Nδ-Benzyloxycarbonyl-L-ornithine
N5-(Benzyloxycarbonyl)ornithine
(S)-2-Amino-5-(phenylmethoxycarbonylamino)pentanoic acid
N-δ-Cbz-L-ornithine
(2S)-2-Amino-5-[[(benzyloxy)carbonyl]amino]pentanoic acid
Identifiers:
SMILES:
N[C@@H](CCCN=C(O)OCc1ccccc1)C(=O)O
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
Key Properties
Melting Point
254 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.126657056 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 |
| Molar Refractivity | 71.00700000000003 | RDKit |
