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Molecule
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Iodobenzenebutanoic Acid
CAS: 270065-71-9 · C15H20INO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 270065-71-9
- Molecular Formula
- C15H20INO4
- Molecular Mass
- 405.23 g/mol
Identifiers
CAS Registry Number
270065-71-9
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(I)cc1
InChI Key
QEKSTALXWONXOD-LBPRGKRZSA-N
InChI
InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
Names and Synonyms
- (Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Iodobenzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-iodo-, (βS)- Synonym
- (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.23 g/mol | CAS Common Chemistry |
| 405.23199999999997 g/mol | RDKit | |
| 405.232 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEKSTALXWONXOD-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.4061000000000012 | RDKit |
| 3.4061 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 89.80560000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 405.04370612 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 |
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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 = 405.23 g/mol. Edit any field — others recompute live.
