Back to Search
N-[(Phenylmethoxy)Carbonyl]-L-Leucine 4-Nitrophenyl Ester
CAS: 1738-87-0 | C20H22N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1738-87-0
Molecular Formula:
C20H22N2O6
Molecular Mass:
386.40 g/mol
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-L-Leucine 4-Nitrophenyl Ester
L-Leucine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester
Leucine, N-carboxy-, N-benzyl p-nitrophenyl ester, L-
N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester
N-Carbobenzoxy-L-leucine p-nitrophenyl ester
p-Nitrophenyl N-(benzyloxycarbonyl)-L-2-aminoisocaproate
N-(Benzyloxycarbonyl)-L-leucine p-nitrophenyl ester
N-α-Carbobenzoxy-L-leucine p-nitrophenyl ester
α-N-Benzyloxycarbonyl-L-leucine p-nitrophenyl ester
N-(Benzyloxycarbonyl)leucine p-nitrophenyl ester
N-Carbobenzoxyleucine-p-nitrophenyl ester
N-(Benzyloxycarbonyl)leucine 4-nitrophenyl ester
NSC 139977
(4-Nitrophenyl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/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 | 386.40 g/mol | CAS Common Chemistry |
| 386.4040000000001 g/mol | RDKit | |
| 386.14778642399995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)N(=O)=O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UALXQWNUXKECJD-SFHVURJKSA-N | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.26000000000002 Ų | RDKit |
| LogP | 4.045700000000003 | RDKit |
| Molar Refractivity | 103.26920000000005 | RDKit |
