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(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Iodobenzenebutanoic Acid
CAS: 270065-72-0 | C25H22INO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270065-72-0
Molecular Formula:
C25H22INO4
Molecular Mass:
527.36 g/mol
Names and Synonyms:
(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Iodobenzenebutanoic Acid
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-iodo-, (βS)-
(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid
Identifiers:
SMILES:
O=C(O)C[C@H](Cc1ccc(I)cc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C25H22INO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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 | 527.36 g/mol | CAS Common Chemistry |
| 527.3580000000002 g/mol | RDKit | |
| 527.059356184 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC4=CC=C(I)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H22INO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HTZYQICRFPOZOG-SFHVURJKSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.420100000000005 | RDKit |
| Molar Refractivity | 128.6406 | RDKit |
