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Calpeptin
CAS: 117591-20-5 | C20H30N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117591-20-5
Molecular Formula:
C20H30N2O4
Molecular Mass:
362.47 g/mol
Names and Synonyms:
Calpeptin
Carbamic acid, N-[(1S)-1-[[[(1S)-1-formylpentyl]amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester
Carbamic acid, [1-[[(1-formylpentyl)amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester, [S-(R*,R*)]-
Carbamic acid, [(1S)-1-[[[(1S)-1-formylpentyl]amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester
Calpeptin
N-[N-[(Phenylmethoxy)carbonyl]-L-leucyl]-L-norleucinal
Identifiers:
SMILES:
CCCC[C@@H](C=O)N=C(O)[C@H](CC(C)C)N=C(O)OCc1ccccc1
InChI:
InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/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 | 362.47 g/mol | CAS Common Chemistry |
| 362.4700000000001 g/mol | RDKit | |
| 362.22055744 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C(NC(=O)OCC=1C=CC=CC1)CC(C)C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGGUOGKHUUUWAF-ROUUACIJSA-N | CAS Common Chemistry |
| Name | Calpeptin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.48 Ų | RDKit |
| LogP | 4.246100000000003 | RDKit |
| Molar Refractivity | 103.97860000000006 | RDKit |
