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N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[(Phenylmethoxy)Carbonyl]-D-Ornithine
CAS: 16937-92-1 | C18H26N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16937-92-1
Molecular Formula:
C18H26N2O6
Molecular Mass:
366.41 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[(Phenylmethoxy)Carbonyl]-D-Ornithine
D-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-
Ornithine, N2,N5-dicarboxy-, N5-benzyl N2-tert-butyl ester, D-
N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine
(R)-5-(((Benzyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)pentanoicacid
(2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CCCN=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.41 g/mol | CAS Common Chemistry |
| 366.41400000000004 g/mol | RDKit | |
| 366.17908655199994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCCCC(NC(=O)OC(C)(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QYYCZJUFHDLLOJ-CQSZACIVSA-N | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| LogP | 3.0797000000000017 | RDKit |
| Molar Refractivity | 97.72140000000007 | RDKit |
