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Molecule
(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid
CAS: 270596-49-1 · C25H22FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 270596-49-1
- Molecular Formula
- C25H22FNO4
- Molecular Mass
- 419.45 g/mol
Identifiers
CAS Registry Number
270596-49-1
SMILES
O=C(O)C[C@H](Cc1ccccc1F)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
QGZZXPYYCHIOHR-KRWDZBQOSA-N
InChI
InChI=1S/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m0/s1
Names and Synonyms
- (Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2-fluoro-, (βS)- Synonym
- (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.45 g/mol | CAS Common Chemistry |
| 419.4520000000001 g/mol | RDKit | |
| 419.452 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC=4C=CC=CC4F | CAS Common Chemistry |
| InChI | InChI=1S/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGZZXPYYCHIOHR-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic 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 | 4.954600000000005 | RDKit |
| 4.9546 | RDKit | |
| Molar Refractivity | 115.88160000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 419.15328640399997 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 = 419.45 g/mol. Edit any field — others recompute live.
