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Molecule
N,N′-Bis[(Phenylmethoxy)Carbonyl]-L-Cystine
CAS: 6968-11-2 · C22H24N2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6968-11-2
- Molecular Formula
- C22H24N2O8S2
- Molecular Mass
- 508.57 g/mol
Identifiers
CAS Registry Number
6968-11-2
SMILES
O=C(O)[C@H](CSSC[C@H](N=C(O)OCc1ccccc1)C(=O)O)N=C(O)OCc1ccccc1
InChI Key
PTRQEEVKHMDMCF-ROUUACIJSA-N
InChI
InChI=1S/C22H24N2O8S2/c25-19(26)17(23-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(27)28)24-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)/t17-,18-/m0/s1
Names and Synonyms
- N,N′-Bis[(Phenylmethoxy)Carbonyl]-L-Cystine Systematic Name
- L-Cystine, N,N′-bis[(phenylmethoxy)carbonyl]- Synonym
- Cystine, N,N′-dicarboxy-, N,N′-dibenzyl ester, L- Synonym
- L-Cystine, N,N′-dicarboxy-, N,N′-dibenzyl ester Synonym
- N,N′-Bis[(phenylmethoxy)carbonyl]-L-cystine Synonym
- Dicarbobenzoxy-L-cystine Synonym
- N,N′-Dicarbobenzoxy-L-cystine Synonym
- N,N′-Bis(benzyloxycarbonyl)cystine Synonym
- N,N′-Dicarboxy-L-cystine N,N′-dibenzyl ester Synonym
- N,N′-Dicarboxycystine N,N′-dibenzyl ester Synonym
- N,N′-Bis(benzyloxycarbonyl)-L-cystine Synonym
- N,N′-Dicarbobenzoxycystine Synonym
- NSC 154939 Synonym
- NSC 20645 Synonym
- NSC 88480 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.57 g/mol | CAS Common Chemistry |
| 508.57400000000024 g/mol | RDKit | |
| 508.574 g/mol | RDKit | |
| 508.56 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CSSCC(NC(=O)OCC=2C=CC=CC2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N2O8S2/c25-19(26)17(23-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(27)28)24-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)/t17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PTRQEEVKHMDMCF-ROUUACIJSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | N,N′-Bis[(phenylmethoxy)carbonyl]-L-cystine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.23999999999998 Ų | RDKit |
| 158.24 Ų | RDKit | |
| LogP | 3.535800000000002 | RDKit |
| 3.5358 | RDKit | |
| Molar Refractivity | 130.35320000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 508.09740772799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 508.57 g/mol. Edit any field — others recompute live.
