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Molecule
N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)Phenoxyphosphinyl]-L-Alanine 1-Methylethyl Ester
CAS: 1334513-02-8 · C18H17F5NO5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1334513-02-8
- Molecular Formula
- C18H17F5NO5P
- Molecular Mass
- 453.30 g/mol
Identifiers
CAS Registry Number
1334513-02-8
SMILES
CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChI Key
MIILDBHEJQLACD-ZJPIPACBSA-N
InChI
InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1
Names and Synonyms
- N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)Phenoxyphosphinyl]-L-Alanine 1-Methylethyl Ester Synonym
- L-Alanine, N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-methylethyl ester Synonym
- N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester Synonym
- (S)-2-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphorylamino]propionic acid isopropyl ester Synonym
- Isopropyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.30 g/mol | CAS Common Chemistry |
| 453.3000000000001 g/mol | RDKit | |
| 453.3 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C(NP(=O)(OC=1C=CC=CC1)OC=2C(F)=C(F)C(F)=C(F)C2F)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIILDBHEJQLACD-ZJPIPACBSA-N | CAS Common Chemistry |
| Name | N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.86 Ų | RDKit |
| LogP | 4.877700000000003 | RDKit |
| 4.8777 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 95.36220000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 453.076450374 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 453.30 g/mol. Edit any field — others recompute live.
