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Molecule
Glycyl-L-Isoleucine
CAS: 19461-38-2 · C8H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19461-38-2
- Molecular Formula
- C8H16N2O3
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
19461-38-2
SMILES
CC[C@H](C)[C@H](N=C(O)CN)C(=O)O
InChI Key
KGVHCTWYMPWEGN-FSPLSTOPSA-N
InChI
InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1
Names and Synonyms
- Glycyl-L-Isoleucine Common Name
- Glycylisoleucine Synonym
- L-Isoleucine, glycyl- Synonym
- Isoleucine, N-glycyl-, L- Synonym
- L-Isoleucine, N-glycyl- Synonym
- Glycyl-L-isoleucine Synonym
- N-Glycyl-L-isoleucine Synonym
- 54: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 15: PN: WO2014063098 TABLE: 5 claimed protein Synonym
- 161: PN: WO2011146121 PAGE: 117 claimed sequence Synonym
- 110: PN: US20130123467 SEQID: 134 claimed protein Synonym
- 16: PN: KR20140043582 SEQID: 19 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22699999999998 g/mol | RDKit | |
| 188.227 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CN)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KGVHCTWYMPWEGN-FSPLSTOPSA-N | CAS Common Chemistry |
| Melting Point | 257 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | Glycyl-L-isoleucine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 0.4009000000000001 | RDKit |
| 0.4009 | RDKit | |
| Molar Refractivity | 49.997000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 188.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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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 = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16N2O3.
