Z-NVA-OH
- Iupac Name：(2S)-2-(phenylmethoxycarbonylamino)pentanoic acid
- CAS No.: 21691-44-1
- Molecular Weight：251.28
- Modify Date.: 2022-11-22 20:01
- Introduction:
Biochemical research
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1. Names and Identifiers
- 1.1 Name
- Z-NVA-OH
- 1.2 Synonyms
(2S)-2-(Phenylmethoxycarbonylamino)pentanoic acid (Benzyloxycarbonyl)norvaline BENZYLOXYCARBONYL-L-NORVALINE CBZ-L-NORVALINE L-(Carbobenzyloxy)norvaline L-Norvaline, N-[(phenylmethoxy)carbonyl]- N-(Benzyloxycarbonyl)-L-norvaline N-(Benzyloxycarbonyl)norvaline N-(Carbobenzoxy)norvaline N-[(Phenylmethoxy)carbonyl]-L-norvaline N-Carbobenzyloxy-L-norvaline Norvaline reference substance Norvaline, N-carboxy-, N-benzyl ester, L- Z-APE(2)-OH Z-L-2-AMINOVALERIC ACID Z-L-ALPHA-AMINOVALERIC ACID Z-L-Norvaline Z-NORVALINE Z-NVA-OH
- 1.3 CAS No.
- 21691-44-1
- 1.4 CID
- 6993399
- 1.5 EINECS(EC#)
- 1533716-785-6
- 1.6 Molecular Formula
- C13H17NO4 (isomer)
- 1.7 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)/t11-/m0/s1
- 1.8 InChkey
- NSJDRLWFFAWSFP-NSHDSACASA-N
- 1.9 Canonical Smiles
- CCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1
- 1.10 Isomers Smiles
- CCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
2. Properties
- 2.1 Density
- 1.184
- 2.1 Boiling point
- 439.4°Cat760mmHg
- 2.1 Refractive index
- 1.533
- 2.1 Flash Point
- 219.6°C
- 2.1 Precise Quality
- 251.11600
- 2.1 PSA
- 75.63000
- 2.1 logP
- 2.55700
- 2.1 Storage
- Store at RT.
- 2.2 pKa
- 4.00±0.20(Predicted)
- 2.3 StorageTemp
- Store at RT.
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- Compound vii (15.39 g, 32.1 mmol) from step a was charged into THF (100 mL) and 1N HCl (50 mL). The resulting emulsion was stirred overnight at the room temperature and then concentrated under vacuum to provide a thick oil. The oil was then dissolved in THF (100 mL), and to the solution was added water (25 mL) and LiOH (3.08 g, 128 mmol). This solution was stirred overnight again at the room temperature and then concentrated to remove THF. A hazy light yellow emulsion remained. This was diluted with water (25 mL) and extracted with CH
4. Safety and Handling
- 4.1 Specification
-
N-Cbz-DL-norvaline , its cas register number is 21691-44-1. It also can be called N-Carbobenzoxy-DL-norvaline .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
21691-44-1Total: 6 Synthesis Route
8. Other Information
- 8.0 Storage Conditions
- Compound vii (15.39 g, 32.1 mmol) from step a was charged into THF (100 mL) and 1N HCl (50 mL). The resulting emulsion was stirred overnight at the room temperature and then concentrated under vacuum to provide a thick oil. The oil was then dissolved in THF (100 mL), and to the solution was added water (25 mL) and LiOH (3.08 g, 128 mmol). This solution was stirred overnight again at the room temperature and then concentrated to remove THF. A hazy light yellow emulsion remained. This was diluted with water (25 mL) and extracted with CH
9. Computational chemical data
- Molecular Weight: 251.28g/mol
- Molecular Formula: C13H17NO4
- Compound Is Canonicalized: True
- XLogP3-AA: 2.3
- Exact Mass: 251.11575802
- Monoisotopic Mass: 251.11575802
- Complexity: 274
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 75.6
- Heavy Atom Count: 18
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYyCILABgCIAiDSGAACAAAgAAAIiIGICIkKJjKAsTiMcAAk1gEYqAeIwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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