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L-Aspartic acid, N-(trimethylsilyl)-, bis(phenylmethyl) ester

PubChem CID
11373549
Structure
L-Aspartic acid, N-(trimethylsilyl)-, bis(phenylmethyl) ester_small.png
L-Aspartic acid, N-(trimethylsilyl)-, bis(phenylmethyl) ester_3D_Structure.png
Molecular Formula
Synonyms
  • 72776-06-8
  • L-Aspartic acid, N-(trimethylsilyl)-, bis(phenylmethyl) ester
  • DTXSID90463943
  • DTXCID80414762
  • KTZKVRPAKJKHMK-IBGZPJMESA-N
Molecular Weight
385.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
L-Aspartic acid, N-(trimethylsilyl)-, bis(phenylmethyl) ester.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
TMS-Asp(OBn)-OBn
Sequence
X
IUPAC
N-(trimethylsilyl)-O4-benzyl-L-aspartic acid benzyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

dibenzyl (2S)-2-(trimethylsilylamino)butanedioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C21H27NO4Si/c1-27(2,3)22-19(21(24)26-16-18-12-8-5-9-13-18)14-20(23)25-15-17-10-6-4-7-11-17/h4-13,19,22H,14-16H2,1-3H3/t19-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

KTZKVRPAKJKHMK-IBGZPJMESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C[Si](C)(C)N[C@@H](CC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C21H27NO4Si
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

72776-06-8

3.3.2 DSSTox Substance ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
385.17093488 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
385.17093488 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
64.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
465
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

9 Information Sources

CONTENTS