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Molecule
S-[(Acetylamino)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Cysteine 4-Nitrophenyl Ester
CAS: 58651-76-6 · C17H23N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58651-76-6
- Molecular Formula
- C17H23N3O7S
- Molecular Mass
- 413.45 g/mol
Identifiers
CAS Registry Number
58651-76-6
SMILES
CC(O)=NCSC[C@H](N=C(O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
YMMVJNPHWLDKCQ-AWEZNQCLSA-N
InChI
InChI=1S/C17H23N3O7S/c1-11(21)18-10-28-9-14(19-16(23)27-17(2,3)4)15(22)26-13-7-5-12(6-8-13)20(24)25/h5-8,14H,9-10H2,1-4H3,(H,18,21)(H,19,23)/t14-/m0/s1
Names and Synonyms
- S-[(Acetylamino)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Cysteine 4-Nitrophenyl Ester Systematic Name
- L-Cysteine, S-[(acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine 4-nitrophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.45 g/mol | CAS Common Chemistry |
| 413.45200000000017 g/mol | RDKit | |
| 413.452 g/mol | RDKit | |
| 413.445 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)CSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H23N3O7S/c1-11(21)18-10-28-9-14(19-16(23)27-17(2,3)4)15(22)26-13-7-5-12(6-8-13)20(24)25/h5-8,14H,9-10H2,1-4H3,(H,18,21)(H,19,23)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMMVJNPHWLDKCQ-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 143.85000000000002 Ų | RDKit |
| 143.85 Ų | RDKit | |
| LogP | 3.2650000000000023 | RDKit |
| 3.265 | RDKit | |
| Molar Refractivity | 106.48400000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 413.125671076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 413.45 g/mol. Edit any field — others recompute live.
