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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Leucine 4-Nitrophenyl Ester
CAS: 1738-87-0 · C20H22N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1738-87-0
- Molecular Formula
- C20H22N2O6
- Molecular Mass
- 386.40 g/mol
Identifiers
CAS Registry Number
1738-87-0
SMILES
CC(C)C[C@H](N=C(O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
UALXQWNUXKECJD-SFHVURJKSA-N
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
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Leucine 4-Nitrophenyl Ester Synonym
- L-Leucine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Leucine, N-carboxy-, N-benzyl p-nitrophenyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester Synonym
- N-Carbobenzoxy-L-leucine p-nitrophenyl ester Synonym
- p-Nitrophenyl N-(benzyloxycarbonyl)-L-2-aminoisocaproate Synonym
- N-(Benzyloxycarbonyl)-L-leucine p-nitrophenyl ester Synonym
- N-α-Carbobenzoxy-L-leucine p-nitrophenyl ester Synonym
- α-N-Benzyloxycarbonyl-L-leucine p-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)leucine p-nitrophenyl ester Synonym
- N-Carbobenzoxyleucine-p-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)leucine 4-nitrophenyl ester Synonym
- NSC 139977 Synonym
- (4-Nitrophenyl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.40 g/mol | CAS Common Chemistry |
| 386.4040000000001 g/mol | RDKit | |
| 386.404 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 |
| 111.26 Ų | RDKit | |
| 106.42 Ų | chempirical lib | |
| LogP | 4.045700000000003 | RDKit |
| 4.0457 | RDKit | |
| Molar Refractivity | 103.26920000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 386.14778642399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 386.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22N2O6.
