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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-S-[(4-Methoxyphenyl)Methyl]-L-Cysteine
CAS: 18942-46-6 · C16H23NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18942-46-6
- Molecular Formula
- C16H23NO5S
- Molecular Mass
- 341.43 g/mol
Identifiers
CAS Registry Number
18942-46-6
SMILES
COc1ccc(CSC[C@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
InChI Key
VRTXRNJMNFVTOM-ZDUSSCGKSA-N
InChI
InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-S-[(4-Methoxyphenyl)Methyl]-L-Cysteine Systematic Name
- L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-[(4-methoxyphenyl)methyl]- Synonym
- Alanine, N-carboxy-3-[(p-methoxybenzyl)thio]-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-S-[(4-methoxyphenyl)methyl]-L-cysteine Synonym
- N-(tert-Butoxycarbonyl)-S-(p-methoxybenzyl)-L-cysteine Synonym
- N-(tert-Butyloxycarbonyl)-S-(p-methoxybenzyl)-L-cysteine Synonym
- Nα-(tert-Butoxycarbonyl)-S-(p-methoxybenzyl)-L-cysteine Synonym
- N-(tert-Butoxycarbonyl)-S-(4-methoxybenzyl)cysteine Synonym
- NSC 334312 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.43 g/mol | CAS Common Chemistry |
| 341.42900000000003 g/mol | RDKit | |
| 341.429 g/mol | RDKit | |
| 341.422 g/mol | chempirical lib | |
| InChI | InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1 | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CSCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRTXRNJMNFVTOM-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-S-[(4-methoxyphenyl)methyl]-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 3.1107000000000014 | RDKit |
| 3.1107 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 91.48160000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 341.12969383599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 341.43 g/mol. Edit any field — others recompute live.
