Back to Search
Molecule
Benzoyl-L-Arginine
CAS: 154-92-7 · C13H18N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154-92-7
- Molecular Formula
- C13H18N4O3
- Molecular Mass
- 278.31 g/mol
Identifiers
CAS Registry Number
154-92-7
SMILES
N=C(N)NCCC[C@H](N=C(O)c1ccccc1)C(=O)O
InChI Key
RSYYQCDERUOEFI-JTQLQIEISA-N
InChI
InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
Names and Synonyms
- Benzoyl-L-Arginine Common Name
- Nα-Benzoyl-L-arginine Synonym
- N-Benzoyl-L-arginine Synonym
- (2S)-2-Benzamido-5-(diaminomethylideneazaniumyl)pentanoate Synonym
- (2S)-5-Carbamimidamido-2-(phenylformamido)pentanoic acid Synonym
- L-Arginine, N2-benzoyl- Synonym
- Arginine, N2-benzoyl-, L- Synonym
- N2-Benzoyl-L-arginine Synonym
- α-N-Benzoyl-L-arginine Synonym
- α-N-Benzoylarginine Synonym
- Benzoyl-L-arginine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.31200000000007 g/mol | RDKit | |
| 278.312 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RSYYQCDERUOEFI-JTQLQIEISA-N | CAS Common Chemistry |
| Name | Benzoyl-L-arginine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.79 Ų | RDKit |
| 119.94 Ų | chempirical lib | |
| LogP | 0.7076699999999997 | RDKit |
| 0.7077 | RDKit | |
| Molar Refractivity | 76.18240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 278.13789043599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 278.31 g/mol. Edit any field — others recompute live.
