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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Tryptophan Phenylmethyl Ester
CAS: 69876-37-5 · C26H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69876-37-5
- Molecular Formula
- C26H24N2O4
- Molecular Mass
- 428.49 g/mol
Identifiers
CAS Registry Number
69876-37-5
SMILES
O=C(OCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1
InChI Key
UHYCVEDLXBEKPC-DEOSSOPVSA-N
InChI
InChI=1S/C26H24N2O4/c29-25(31-17-19-9-3-1-4-10-19)24(15-21-16-27-23-14-8-7-13-22(21)23)28-26(30)32-18-20-11-5-2-6-12-20/h1-14,16,24,27H,15,17-18H2,(H,28,30)/t24-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Tryptophan Phenylmethyl Ester Common Name
- L-Tryptophan, N-[(phenylmethoxy)carbonyl]-, phenylmethyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-tryptophan phenylmethyl ester Synonym
- Benzyl (S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.49 g/mol | CAS Common Chemistry |
| 428.48800000000017 g/mol | RDKit | |
| 428.488 g/mol | RDKit | |
| 429.496 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OCC=2C=CC=CC2)CC3=CNC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N2O4/c29-25(31-17-19-9-3-1-4-10-19)24(15-21-16-27-23-14-8-7-13-22(21)23)28-26(30)32-18-20-11-5-2-6-12-20/h1-14,16,24,27H,15,17-18H2,(H,28,30)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UHYCVEDLXBEKPC-DEOSSOPVSA-N | CAS Common Chemistry |
| Melting Point | 105-108 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-tryptophan phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.91000000000001 Ų | RDKit |
| 83.91 Ų | RDKit | |
| 80.12 Ų | chempirical lib | |
| LogP | 4.953200000000003 | RDKit |
| 4.9532 | RDKit | |
| Molar Refractivity | 123.32350000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 428.173607248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 428.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H24N2O4.
