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Molecule
Leucylglycylglycine
CAS: 4337-37-5 · C10H19N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4337-37-5
- Molecular Formula
- C10H19N3O4
- Molecular Mass
- 245.28 g/mol
Identifiers
CAS Registry Number
4337-37-5
SMILES
CC(C)CC(N)C(O)=NCC(O)=NCC(=O)O
InChI Key
VWHGTYCRDRBSFI-UHFFFAOYSA-N
InChI
InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)
Names and Synonyms
- Leucylglycylglycine Synonym
- Glycine, leucylglycyl- Synonym
- Glycine, N-(N-DL-leucylglycyl)- Synonym
- Leucylglycylglycine Synonym
- DL-Leucylglycylglycine Synonym
- N-(N-DL-Leucylglycyl)glycine Synonym
- NSC 89617 Synonym
- 2-[2-(2-Amino-4-methylpentanamido)acetamido]acetic acid Synonym
- 2-[[2-[(2-Amino-4-methylpentanoyl)amino]acetyl]amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.28 g/mol | CAS Common Chemistry |
| 245.27899999999997 g/mol | RDKit | |
| 245.279 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CNC(=O)CNC(=O)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VWHGTYCRDRBSFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | Leucylglycylglycine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 128.5 Ų | RDKit |
| LogP | 0.3574000000000007 | RDKit |
| 0.3574 | RDKit | |
| Molar Refractivity | 64.92780000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 245.137556088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 245.28 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19N3O4.
