Back to Search
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
Names and Synonyms:
Benzoyl-L-Arginine
Nα-Benzoyl-L-arginine
N-Benzoyl-L-arginine
(2S)-2-Benzamido-5-(diaminomethylideneazaniumyl)pentanoate
(2S)-5-Carbamimidamido-2-(phenylformamido)pentanoic acid
L-Arginine, N2-benzoyl-
Arginine, N2-benzoyl-, L-
N2-Benzoyl-L-arginine
α-N-Benzoyl-L-arginine
α-N-Benzoylarginine
Benzoyl-L-arginine
Identifiers:
SMILES:
N=C(N)NCCC[C@H](N=C(O)c1ccccc1)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.31200000000007 g/mol | RDKit | |
| 278.13789043599996 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 |
| LogP | 0.7076699999999997 | RDKit |
| Molar Refractivity | 76.18240000000003 | RDKit |
