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Molecule
N-Formyl-L-Leucine
CAS: 6113-61-7 · C7H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6113-61-7
- Molecular Formula
- C7H13NO3
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
6113-61-7
SMILES
CC(C)C[C@H](N=CO)C(=O)O
InChI Key
HFBHOAHFRNLZGN-LURJTMIESA-N
InChI
InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
Names and Synonyms
- N-Formyl-L-Leucine Common Name
- L-Leucine, N-formyl- Synonym
- Leucine, N-formyl-, L- Synonym
- N-Formyl-L-leucine Synonym
- N-Formyl-S-leucine Synonym
- N-Formylleucine Synonym
- NSC 334321 Synonym
- (S)-(+)-2-Formamido-4-methylpentanoic acid Synonym
- (2S)-2-Formamido-4-methylpentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.18499999999997 g/mol | RDKit | |
| 159.185 g/mol | RDKit | |
| Canonical SMILES | O=CNC(C(=O)O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HFBHOAHFRNLZGN-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 142-144 °C | CAS Common Chemistry |
| Name | N-Formyl-L-leucine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.072 | RDKit |
| 1.15 | chempirical lib | |
| Molar Refractivity | 41.9996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 159.089543276 g/mol | RDKit |
| Boiling Point | 33-34 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO3.
