Z-D-ASP(OTBU)-OH H2O
- Iupac Name：(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;hydrate
- CAS No.: 71449-08-6
- Molecular Weight：323.34
- Modify Date.: 2022-12-11 10:58
- Introduction: White powder
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1. Names and Identifiers
- 1.1 Name
- Z-D-ASP(OTBU)-OH H2O
- 1.2 Synonyms
(R)-2-(Benzyloxycarbonylamino)-4-tert-butoxy-4-oxobutanoic acid hydrate CBZ-D-ASPARTIC ACID .BETA.-TERT-BUTYL ESTER MONOHYDRATE Cbz-D-aspartic acid 4-tert-butyl ester hydrate N-ALPHA-BENZYLOXYCARBONYL-D-ASPARTIC ACID BETA-T-BUTYL ESTER HYDRATE N-Benzyloxycarbonyl-D-aspartic acid 4-tert-butyl ester hydrate Z-D-Asp(OtBu)-OH·H2O Z-D-aspartic acid β-tert·butyl ester monohydrate Z-D-ASPARTIC ACID-B-T BUTYLESTER
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- 1.3 CAS No.
- 71449-08-6
- 1.4 CID
- 7016356
- 1.5 Molecular Formula
- C16H21NO6 (isomer)
- 1.6 Inchi
- InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m1/s1
- 1.7 InChIkey
- HLSLRFBLVZUVIE-GFCCVEGCSA-N
- 1.8 Canonical Smiles
- CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1=CC=CC=C1)C(O)=O
- 1.9 Isomers Smiles
- CC(C)(C)OC(=O)C[C@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
2. Properties
- 2.1 Melting point
- 56.5-57.1°C
- 2.1 Boiling point
- 575.1°C at 760 mmHg
- 2.1 Flash Point
- 301.6°C
- 2.1 PSA
- 111.16000
- 2.1 logP
- 2.42440
- 2.1 Storage
- 2-8°C
- 2.2 Chemical Properties
- White powder Z-D-ASP(OTBU)-OH H2OSupplier
- 2.3 StorageTemp
- Sealed in dry,2-8°C
3. 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
4. Other Information
- 4.0 Chemical Properties
- White powder
5. Computational chemical data
- Molecular Weight: 323.34g/mol
- Molecular Formula: C16H21NO6
- Compound Is Canonicalized: True
- XLogP3-AA: 1.9
- Exact Mass: 323.13688739
- Monoisotopic Mass: 323.13688739
- Complexity: 423
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 102
- Heavy Atom Count: 23
- 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADGzhmAYyCILABgCIAiDSGAACAAAgAAAIiIGICIkKJjqAMTiOcAAm1gEYqAfDwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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