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Molecule
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
Identifiers
CAS Registry Number
20806-43-3
SMILES
O=C(O)[C@H](COCc1ccccc1)N=C(O)OCc1ccccc1
InChI Key
CYYRLHUAMWRBHC-INIZCTEOSA-N
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
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-O-(Phenylmethyl)-L-Serine Synonym
- L-Serine, N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)- Synonym
- Alanine, 3-(benzyloxy)-N-carboxy-, N-benzyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-serine Synonym
- O-Benzyl-N-carbobenzoxyserine Synonym
- N-Benzyloxycarbonyl-O-benzyl-L-serine Synonym
- L-N-(Benzyloxycarbonyl)-O-benzylserine Synonym
- NSC 164036 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.35 g/mol | CAS Common Chemistry |
| 329.35200000000003 g/mol | RDKit | |
| 329.352 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 |
| 88.35 Ų | RDKit | |
| LogP | 2.7872000000000012 | RDKit |
| 2.7872 | RDKit | |
| Molar Refractivity | 88.81660000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 329.12632270800003 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 = 329.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NO5.
