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N-[(1,1-Dimethylethoxy)Carbonyl]-S-[(4-Methoxyphenyl)Methyl]-L-Cysteine
CAS: 18942-46-6 | C16H23NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18942-46-6
Molecular Formula:
C16H23NO5S
Molecular Mass:
341.43 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-S-[(4-Methoxyphenyl)Methyl]-L-Cysteine
L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-[(4-methoxyphenyl)methyl]-
Alanine, N-carboxy-3-[(p-methoxybenzyl)thio]-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-S-[(4-methoxyphenyl)methyl]-L-cysteine
N-(tert-Butoxycarbonyl)-S-(p-methoxybenzyl)-L-cysteine
N-(tert-Butyloxycarbonyl)-S-(p-methoxybenzyl)-L-cysteine
Nα-(tert-Butoxycarbonyl)-S-(p-methoxybenzyl)-L-cysteine
N-(tert-Butoxycarbonyl)-S-(4-methoxybenzyl)cysteine
NSC 334312
Identifiers:
SMILES:
COc1ccc(CSC[C@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
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
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 |
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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 | 341.43 g/mol | CAS Common Chemistry |
| 341.42900000000003 g/mol | RDKit | |
| 341.12969383599994 g/mol | RDKit | |
| 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 |
| LogP | 3.1107000000000014 | RDKit |
| Molar Refractivity | 91.48160000000006 | RDKit |
