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erythro-N-benzyl-3-(benzylamino)aspartic acid structure
erythro-N-benzyl-3-(benzylamino)aspartic acid structure

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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