erythro-N-benzyl-3-(benzylamino)aspartic acid
- Iupac Name:2,3-bis(benzylamino)butanedioic acid
- CAS No.: 55645-40-4
- Molecular Weight:328.36
- Modify Date.: 2022-12-14 15:22
1. Names and Identifiers
- 1.1 Name
- erythro-N-benzyl-3-(benzylamino)aspartic acid
- 1.2 Synonyms
(2R,3S)-2,3-bis(benzylamino)succinic acid (3S)-Rel-N-benzyl-3-benzylamino-D-aspartic acid Aspartic acid, N-(phenylmethyl)-3-[(phenylmethyl)amino]-, erythro- D-Aspartic acid, N-(phenylmethyl)-3-((phenylmethyl)amino)-, (3S)-rel- D-Aspartic acid, N-(phenylmethyl)-3-[(phenylmethyl)amino]-, (3S)-rel- Einecs 259-736-8 erythro-N-(Phenylmethyl)-3-[(phenylmethyl)amino]asparatic acid erythro-N-benzyl-3-(benzylamino)aspartic acid Erythro-N-Benzyl-3-(benzylamino)aspartsure meso-2,3-Bis(benzylamino)succinic acid meso-2,3-bis-(Benzylamino)succinic acid rel-(3S)-N-(Phenylmethyl)-3-[(phenylmethyl)amino]-D-aspartic acid
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- 1.3 CAS No.
- 55645-40-4
- 1.4 CID
- 108349
- 1.5 EINECS(EC#)
- 259-736-8
- 1.6 Molecular Formula
- C18H20N2O4 (isomer)
- 1.7 Inchi
- InChI=1S/C18H20N2O4/c21-17(22)15(19-11-13-7-3-1-4-8-13)16(18(23)24)20-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)
- 1.8 InChIkey
- FZEXWQSUEVTZEC-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)CNC(C(C(=O)O)NCC2=CC=CC=C2)C(=O)O
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)CNC(C(C(=O)O)NCC2=CC=CC=C2)C(=O)O
2. Properties
- 2.1 Density
- 1.279
- 2.1 Boiling point
- 506°Cat760mmHg
- 2.1 Refractive index
- 1.61
- 2.1 Flash Point
- 259.8°C
- 2.1 PSA
- 64.35000
- 2.1 logP
- 1.99670
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 Manufacturing Info
- D-Aspartic acid, N-(phenylmethyl)-3-[(phenylmethyl)amino]-, (3S)-rel-: INACTIVE
5. Computational chemical data
- Molecular Weight: 328.36g/mol
- Molecular Formula: C18H20N2O4
- Compound Is Canonicalized: True
- XLogP3-AA: -2.9
- Exact Mass: 328.14230712
- Monoisotopic Mass: 328.14230712
- Complexity: 366
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 98.7
- Heavy Atom Count: 24
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCjBmAQwCILAAgCIAiDSCACCAAAgAAAIiIGIBIgKYDqAkTGUYAhmkACYiAdTgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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7. Realated Product Infomation