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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
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-L-Tryptophan Phenylmethyl Ester
L-Tryptophan, N-[(phenylmethoxy)carbonyl]-, phenylmethyl ester
N-[(Phenylmethoxy)carbonyl]-L-tryptophan phenylmethyl ester
Benzyl (S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoate
Identifiers:
SMILES:
O=C(OCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1
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
Key Properties
Melting Point
105-108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.49 g/mol | CAS Common Chemistry |
| 428.48800000000017 g/mol | RDKit | |
| 428.173607248 g/mol | RDKit | |
| 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 |
| LogP | 4.953200000000003 | RDKit |
| Molar Refractivity | 123.32350000000004 | RDKit |
