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Molecule
Phenylmethyl N-[(1S)-1-[[(1-Formyl-2-Phenylethyl)Amino]Carbonyl]-2-Methylpropyl]Carbamate
CAS: 88191-84-8 · C22H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88191-84-8
- Molecular Formula
- C22H26N2O4
- Molecular Mass
- 382.46 g/mol
Identifiers
CAS Registry Number
88191-84-8
SMILES
CC(C)[C@H](N=C(O)OCc1ccccc1)C(O)=NC(C=O)Cc1ccccc1
InChI Key
NGBKFLTYGSREKK-ANYOKISRSA-N
InChI
InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
Names and Synonyms
- Phenylmethyl N-[(1S)-1-[[(1-Formyl-2-Phenylethyl)Amino]Carbonyl]-2-Methylpropyl]Carbamate Systematic Name
- Carbamic acid, N-[(1S)-1-[[(1-formyl-2-phenylethyl)amino]carbonyl]-2-methylpropyl]-, phenylmethyl ester Synonym
- Carbamic acid, [(1S)-1-[[(1-formyl-2-phenylethyl)amino]carbonyl]-2-methylpropyl]-, phenylmethyl ester Synonym
- Phenylmethyl N-[(1S)-1-[[(1-formyl-2-phenylethyl)amino]carbonyl]-2-methylpropyl]carbamate Synonym
- MDL 28170 Synonym
- Calpain Inhibitor III Synonym
- Calp III Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.46 g/mol | CAS Common Chemistry |
| 382.4600000000001 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C(NC(=O)OCC=1C=CC=CC1)C(C)C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGBKFLTYGSREKK-ANYOKISRSA-N | CAS Common Chemistry |
| Name | Phenylmethyl N-[(1S)-1-[[(1-formyl-2-phenylethyl)amino]carbonyl]-2-methylpropyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.48000000000002 Ų | RDKit |
| 91.48 Ų | RDKit | |
| LogP | 3.9085000000000027 | RDKit |
| 3.9085 | RDKit | |
| Molar Refractivity | 109.98260000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 382.189257312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 382.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H26N2O4.
