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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-4-Iodo-D-Phenylalanine
CAS: 205526-29-0 · C24H20INO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 205526-29-0
- Molecular Formula
- C24H20INO4
- Molecular Mass
- 513.33 g/mol
Identifiers
CAS Registry Number
205526-29-0
SMILES
O=C(O)[C@@H](Cc1ccc(I)cc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
LXOXXTQKKRJNNB-JOCHJYFZSA-N
InChI
InChI=1S/C24H20INO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-4-Iodo-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-iodo- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-iodo-D-phenylalanine Synonym
- Fmoc-p-I-D-Phe-OH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.33 g/mol | CAS Common Chemistry |
| 513.3310000000002 g/mol | RDKit | |
| 513.331 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(I)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20INO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXOXXTQKKRJNNB-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-iodo-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.030000000000004 | RDKit |
| 5.03 | RDKit | |
| Molar Refractivity | 124.0236 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 513.04370612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 513.33 g/mol. Edit any field — others recompute live.
