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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanyl-L-Phenylalanine
CAS: 13122-90-2 · C23H28N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13122-90-2
- Molecular Formula
- C23H28N2O5
- Molecular Mass
- 412.49 g/mol
Identifiers
CAS Registry Number
13122-90-2
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
NNOBHAOOLCEJBL-OALUTQOASA-N
InChI
InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanyl-L-Phenylalanine Systematic Name
- L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl- Synonym
- Alanine, N-(N-carboxy-3-phenyl-L-alanyl)-3-phenyl-, N-tert-butyl ester, L- Synonym
- L-Phenylalanine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl]- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine Synonym
- N-tert-Butoxycarbonyl-L-phenylalanyl-L-phenylalanine Synonym
- 6: PN: WO2005025623 PAGE: 44 claimed protein Synonym
- Boc-L-Phe-L-Phe-OH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.49 g/mol | CAS Common Chemistry |
| 412.48600000000016 g/mol | RDKit | |
| 412.486 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)O)CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNOBHAOOLCEJBL-OALUTQOASA-N | CAS Common Chemistry |
| Melting Point | 72-75 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.71 Ų | RDKit |
| LogP | 3.9792000000000023 | RDKit |
| 3.9792 | RDKit | |
| Molar Refractivity | 116.46940000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 412.19982199599997 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 |
|---|
200 ppm
180
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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 = 412.49 g/mol. Edit any field — others recompute live.
