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Molecule
N-[(Phenylmethoxy)Carbonyl]Norvaline
CAS: 21691-43-0 · C13H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21691-43-0
- Molecular Formula
- C13H17NO4
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
21691-43-0
SMILES
CCCC(N=C(O)OCc1ccccc1)C(=O)O
InChI Key
NSJDRLWFFAWSFP-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]Norvaline Synonym
- Norvaline, N-[(phenylmethoxy)carbonyl]- Synonym
- Norvaline, N-carboxy-, N-benzyl ester, DL- Synonym
- DL-Norvaline, N-[(phenylmethoxy)carbonyl]- Synonym
- Norvaline, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]norvaline Synonym
- N-(Benzyloxycarbonyl)-DL-norvaline Synonym
- DL-(Carbobenzyloxy)norvaline Synonym
- N-Carbobenzyloxy-DL-norvaline Synonym
- NSC 97947 Synonym
- Cbz-DL-Norvaline Synonym
- 2-(Phenylmethoxycarbonylamino)pentanoic acid Synonym
- 2-[[(Benzyloxy)carbonyl]amino]pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999998 g/mol | RDKit | |
| 251.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=NSJDRLWFFAWSFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]norvaline | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.3705 | RDKit |
| Molar Refractivity | 67.62660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 251.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4.
