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Molecule
Homocitrulline
CAS: 1190-49-4 · C7H15N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1190-49-4
- Molecular Formula
- C7H15N3O3
- Molecular Mass
- 189.22 g/mol
Identifiers
CAS Registry Number
1190-49-4
SMILES
N=C(O)NCCCC[C@H](N)C(=O)O
InChI Key
XIGSAGMEBXLVJJ-YFKPBYRVSA-N
InChI
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Names and Synonyms
- Homocitrulline Common Name
- L-Lysine, N6-(aminocarbonyl)- Synonym
- Lysine, N6-carbamoyl-, L- Synonym
- Lysine, N6-carbamoyl- Synonym
- N6-(Aminocarbonyl)-L-lysine Synonym
- Homocitrulline Synonym
- L-Homocitrulline Synonym
- N-ε-Carbamyl-L-lysine Synonym
- Homo-L-citrulline Synonym
- NSC 27428 Synonym
- (S)-2-Amino-6-ureidohexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.22 g/mol | CAS Common Chemistry |
| 189.215 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homocitrulline | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NCCCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C (decomp) | CAS Common Chemistry |
| Name | Homocitrulline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.42999999999999 Ų | RDKit |
| 119.43 Ų | RDKit | |
| 107.58 Ų | chempirical lib | |
| LogP | -0.34903 | RDKit |
| -0.349 | RDKit | |
| Molar Refractivity | 47.820400000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 189.11134134 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 189.22 g/mol. Edit any field — others recompute live.
