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Molecule
(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino][1,1′-Biphenyl]-4-Propanoic Acid
CAS: 205526-38-1 · C30H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 205526-38-1
- Molecular Formula
- C30H25NO4
- Molecular Mass
- 463.53 g/mol
Identifiers
CAS Registry Number
205526-38-1
SMILES
O=C(O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
VSGACONKQRJFGX-MUUNZHRXSA-N
InChI
InChI=1S/C30H25NO4/c32-29(33)28(18-20-14-16-22(17-15-20)21-8-2-1-3-9-21)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m1/s1
Names and Synonyms
- (Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino][1,1′-Biphenyl]-4-Propanoic Acid Synonym
- [1,1′-Biphenyl]-4-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)- Synonym
- [1,1′-Biphenyl]-4-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)- Synonym
- (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino][1,1′-biphenyl]-4-propanoic acid Synonym
- (2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid Synonym
- (r)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1′-biphenyl]-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.53 g/mol | CAS Common Chemistry |
| 463.53300000000024 g/mol | RDKit | |
| 463.533 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4C=CC(=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C30H25NO4/c32-29(33)28(18-20-14-16-22(17-15-20)21-8-2-1-3-9-21)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSGACONKQRJFGX-MUUNZHRXSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino][1,1′-biphenyl]-4-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 6.092400000000006 | RDKit |
| 6.0924 | RDKit | |
| Molar Refractivity | 136.7425999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 463.17835828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 463.53 g/mol. Edit any field — others recompute live.
