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Molecule
N-Acetyl-L-Arginine
CAS: 155-84-0 · C8H16N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155-84-0
- Molecular Formula
- C8H16N4O3
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
155-84-0
SMILES
CC(O)=N[C@@H](CCCNC(=N)N)C(=O)O
InChI Key
SNEIUMQYRCDYCH-LURJTMIESA-N
InChI
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
Names and Synonyms
- N-Acetyl-L-Arginine Synonym
- L-Arginine, N2-acetyl- Synonym
- Arginine, N2-acetyl-, L- Synonym
- N2-Acetyl-L-arginine Synonym
- α-N-Acetyl-L-arginine Synonym
- Nα-Acetylarginine Synonym
- Nα-Acetyl-L-arginine Synonym
- N-Acetyl-L-arginine Synonym
- (2S)-2-Acetamido-5-(diaminomethylideneamino)pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.241 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-arginine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.79 Ų | RDKit |
| 119.94 Ų | chempirical lib | |
| LogP | -0.32072999999999957 | RDKit |
| -0.3207 | RDKit | |
| Molar Refractivity | 56.31240000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 216.122240372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 216.24 g/mol. Edit any field — others recompute live.
