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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-O-[Hydroxy(Phenylmethoxy)Phosphinyl]-L-Tyrosine
CAS: 191348-16-0 · C31H28NO8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 191348-16-0
- Molecular Formula
- C31H28NO8P
- Molecular Mass
- 573.54 g/mol
Identifiers
CAS Registry Number
191348-16-0
SMILES
O=C(O)[C@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
WNFKGEXQEWKECX-LJAQVGFWSA-N
InChI
InChI=1S/C31H28NO8P/c33-30(34)29(18-21-14-16-23(17-15-21)40-41(36,37)39-19-22-8-2-1-3-9-22)32-31(35)38-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)(H,36,37)/t29-/m0/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-O-[Hydroxy(Phenylmethoxy)Phosphinyl]-L-Tyrosine Systematic Name
- L-Tyrosine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-[hydroxy(phenylmethoxy)phosphinyl]- Synonym
- L-Tyrosine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, phenylmethyl hydrogen phosphate (ester) Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-[hydroxy(phenylmethoxy)phosphinyl]-L-tyrosine Synonym
- Fmoc-L-O-benzylphosphotyrosine Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 573.54 g/mol | CAS Common Chemistry |
| 573.5380000000002 g/mol | RDKit | |
| 573.538 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(OP(=O)(O)OCC=5C=CC=CC5)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C31H28NO8P/c33-30(34)29(18-21-14-16-23(17-15-21)40-41(36,37)39-19-22-8-2-1-3-9-22)32-31(35)38-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)(H,36,37)/t29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WNFKGEXQEWKECX-LJAQVGFWSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-[hydroxy(phenylmethoxy)phosphinyl]-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 134.88 Ų | RDKit |
| LogP | 6.121400000000005 | RDKit |
| 6.1214 | RDKit | |
| Molar Refractivity | 152.99089999999973 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1613 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 573.1552534859999 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 = 573.54 g/mol. Edit any field — others recompute live.
