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N-[(Phenylmethoxy)Carbonyl]-O-(Phenylmethyl)-L-Serine
CAS: 20806-43-3 | C18H19NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20806-43-3
Molecular Formula:
C18H19NO5
Molecular Mass:
329.35 g/mol
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-O-(Phenylmethyl)-L-Serine
L-Serine, N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)-
Alanine, 3-(benzyloxy)-N-carboxy-, N-benzyl ester, L-
N-[(Phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-serine
O-Benzyl-N-carbobenzoxyserine
N-Benzyloxycarbonyl-O-benzyl-L-serine
L-N-(Benzyloxycarbonyl)-O-benzylserine
NSC 164036
Identifiers:
SMILES:
O=C(O)[C@H](COCc1ccccc1)N=C(O)OCc1ccccc1
InChI:
InChI=1S/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/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 |
|---|
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 | 329.35 g/mol | CAS Common Chemistry |
| 329.35200000000003 g/mol | RDKit | |
| 329.12632270800003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)COCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYYRLHUAMWRBHC-INIZCTEOSA-N | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-serine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 2.7872000000000012 | RDKit |
| Molar Refractivity | 88.81660000000005 | RDKit |
