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N-Α-Benzoyl-Dl-Arginine-P-Nitroanilide Hydrochloride
CAS: 911-77-3 | C19H23ClN6O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
911-77-3
Molecular Formula:
C19H23ClN6O4
Molecular Mass:
434.88 g/mol
Names and Synonyms:
N-Α-Benzoyl-Dl-Arginine-P-Nitroanilide Hydrochloride
Benzamide, N-[4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, hydrochloride (1:1)
Valeranilide, 2-benzamido-5-guanidino-4′-nitro-, monohydrochloride, DL-
Benzamide, N-[4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, monohydrochloride, (±)-
Benzamide, N-[4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, monohydrochloride
Nα-Benzoyl-DL-arginine-p-nitroanilide hydrochloride
NSC 83264
N-α-Benzoyl-DL-arginine-p-nitroanilide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H
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 | 434.88 g/mol | CAS Common Chemistry |
| 434.8840000000002 g/mol | RDKit | |
| 434.14693089599996 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC(C(=O)NC1=CC=C(C=C1)N(=O)=O)CCCNC(=N)N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DEOKFPFLXFNAON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-α-Benzoyl-DL-arginine-p-nitroanilide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.73000000000002 Ų | RDKit |
| LogP | 2.5917700000000004 | RDKit |
| Molar Refractivity | 117.52070000000003 | RDKit |
