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Molecule
L-Arginine, N2-[(Phenylmethoxy)Carbonyl]-, Hydrochloride (1:1)
CAS: 56672-63-0 · C14H21ClN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56672-63-0
- Molecular Formula
- C14H21ClN4O4
- Molecular Mass
- 344.80 g/mol
Identifiers
CAS Registry Number
56672-63-0
SMILES
Cl.N=C(N)NCCC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
HHCPMSWPCALFQJ-MERQFXBCSA-N
InChI
InChI=1S/C14H20N4O4.ClH/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17);1H/t11-;/m0./s1
Names and Synonyms
- L-Arginine, N2-[(Phenylmethoxy)Carbonyl]-, Hydrochloride (1:1) Synonym
- L-Arginine, N2-[(phenylmethoxy)carbonyl]-, hydrochloride (1:1) Synonym
- L-Arginine, N2-[(phenylmethoxy)carbonyl]-, monohydrochloride Synonym
- NSC 88473 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.80 g/mol | CAS Common Chemistry |
| 344.7990000000001 g/mol | RDKit | |
| 344.799 g/mol | RDKit | |
| 344.796 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N4O4.ClH/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17);1H/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHCPMSWPCALFQJ-MERQFXBCSA-N | CAS Common Chemistry |
| Name | L-Arginine, N2-[(phenylmethoxy)carbonyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 141.02 Ų | RDKit |
| 129.17 Ų | chempirical lib | |
| LogP | 1.255469999999999 | RDKit |
| 1.2555 | RDKit | |
| Molar Refractivity | 89.11740000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 344.12513283199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 344.80 g/mol. Edit any field — others recompute live.
