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Molecule
(Αr,Γs)-Γ-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Α-Methyl[1,1′-Biphenyl]-4-Pentanoic Acid
CAS: 1012341-50-2 · C23H29NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1012341-50-2
- Molecular Formula
- C23H29NO4
- Molecular Mass
- 383.49 g/mol
Identifiers
CAS Registry Number
1012341-50-2
SMILES
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)N=C(O)OC(C)(C)C)C(=O)O
InChI Key
YNELJETWNMPEEH-UZLBHIALSA-N
InChI
InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1
Names and Synonyms
- (Αr,Γs)-Γ-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Α-Methyl[1,1′-Biphenyl]-4-Pentanoic Acid Systematic Name
- [1,1′-Biphenyl]-4-pentanoic acid, γ-[[(1,1-dimethylethoxy)carbonyl]amino]-α-methyl-, (αR,γS)- Synonym
- (αR,γS)-γ-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-methyl[1,1′-biphenyl]-4-pentanoic acid Synonym
- (2R,4S)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.49 g/mol | CAS Common Chemistry |
| 383.48800000000017 g/mol | RDKit | |
| 383.488 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC(=CC1)C=2C=CC=CC2)CC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YNELJETWNMPEEH-UZLBHIALSA-N | CAS Common Chemistry |
| Name | (αR,γS)-γ-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-methyl[1,1′-biphenyl]-4-pentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.104600000000004 | RDKit |
| 5.1046 | RDKit | |
| Molar Refractivity | 111.68860000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 383.20965840799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 383.49 g/mol. Edit any field — others recompute live.
