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Molecule
N-Benzyloxycarbonyl-D-Arginine
CAS: 6382-93-0 · C14H20N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6382-93-0
- Molecular Formula
- C14H20N4O4
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
6382-93-0
SMILES
N=C(N)NCCC[C@@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
SJSSFUMSAFMFNM-LLVKDONJSA-N
InChI
InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m1/s1
Names and Synonyms
- N-Benzyloxycarbonyl-D-Arginine Common Name
- D-Arginine, N2-[(phenylmethoxy)carbonyl]- Synonym
- Arginine, N2-carboxy-, N2-benzyl ester, D- Synonym
- N2-[(Phenylmethoxy)carbonyl]-D-arginine Synonym
- N-Benzyloxycarbonyl-D-arginine Synonym
- (2R)-5-(Diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.34 g/mol | CAS Common Chemistry |
| 308.3380000000001 g/mol | RDKit | |
| 308.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJSSFUMSAFMFNM-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | N-Benzyloxycarbonyl-D-arginine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 141.02 Ų | RDKit |
| 129.17 Ų | chempirical lib | |
| LogP | 0.8336700000000001 | RDKit |
| 0.8337 | RDKit | |
| 0.9 | chempirical lib | |
| Molar Refractivity | 81.86940000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 308.14845511999994 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
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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 = 308.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N4O4.
