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Molecule
N-Tert-Butoxycarbonyl-L-Arginine
CAS: 13726-76-6 · C11H22N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13726-76-6
- Molecular Formula
- C11H22N4O4
- Molecular Mass
- 274.32 g/mol
Identifiers
CAS Registry Number
13726-76-6
SMILES
CC(C)(C)OC(O)=N[C@@H](CCCNC(=N)N)C(=O)O
InChI Key
HSQIYOPBCOPMSS-ZETCQYMHSA-N
InChI
InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t7-/m0/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-L-Arginine Synonym
- L-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Arginine, N2-carboxy-, N2-tert-butyl ester, L- Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-L-arginine Synonym
- N-tert-Butoxycarbonyl-L-arginine Synonym
- N-α-Butyloxycarbonyl-L-arginine Synonym
- N2-tert-Butoxycarbonyl-L-arginine Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-5-guanidinopentanoic acid Synonym
- Boc-L-arginine Synonym
- (2S)-5-(Diaminomethylideneazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-5-carbamimidamidopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.32 g/mol | CAS Common Chemistry |
| 274.32099999999997 g/mol | RDKit | |
| 274.321 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSQIYOPBCOPMSS-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 121-124 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-L-arginine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.01999999999998 Ų | RDKit |
| 141.02 Ų | RDKit | |
| 129.17 Ų | chempirical lib | |
| LogP | 0.43197000000000163 | RDKit |
| 0.432 | RDKit | |
| Molar Refractivity | 71.47640000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 274.164105184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 274.32 g/mol. Edit any field — others recompute live.
