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Molecule
D-Arginine
CAS: 157-06-2 · C6H14N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 157-06-2
- Molecular Formula
- C6H14N4O2
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
157-06-2
SMILES
N=C(N)NCCC[C@@H](N)C(=O)O
InChI Key
ODKSFYDXXFIFQN-SCSAIBSYSA-N
InChI
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1
Names and Synonyms
- D-Arginine Synonym
- D-Arginine Synonym
- (2R)-2-Amino-5-[(diaminomethylidene)amino]pentanoic acid Synonym
- Arginine, D- Synonym
- (R)-Arginine Synonym
- (2R)-2-Amino-5-(diaminomethylideneamino)pentanoic acid Synonym
- (R)-2-Amino-5-guanidinopentanoic acid Synonym
- (2R)-2-Amino-5-carbamimidamidopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.204 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | D-Arginine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.22000000000001 Ų | RDKit |
| 125.22 Ų | RDKit | |
| 113.37 Ų | chempirical lib | |
| LogP | -1.338429999999999 | RDKit |
| -1.3384 | RDKit | |
| Molar Refractivity | 44.76200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 174.111675688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N4O2.
