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N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane

PubChem CID
139205640
Structure
N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane_small.png
N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane_3D_Structure.png
N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane__Crystal_Structure.png
Molecular Formula
Synonyms
N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane
Molecular Weight
857.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Bendzińska-Berus, Wioletta; Jelecki, Maciej; Kwit, Marcin; Rychlewska, Urszula. Transfer of chirality in N-triphenylacetylamino acids and chiral derivatives of N-triphenylacetyl Gly–Gly dipeptide and control of their assembly with steric constraints. CrystEngComm 2019;21(22):3420-. DOI: 10.1039/C9CE00429G
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1
Hall space group symbol
P 1
Space group number
1
a
9.8268 Å
b
10.7524 Å
c
12.3034 Å
α
104.385 °
β
99.112 °
γ
92.482 °
Z
2
Z'
2
Residual factor
0.0319
Component
2 x C[C@@H](C(C)(C)C)NC(=O)CNC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 (N-[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-2,2,2-triphenylacetamide)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-2,2,2-triphenylacetamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/2C28H32N2O2/c2*1-21(27(2,3)4)30-25(31)20-29-26(32)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h2*5-19,21H,20H2,1-4H3,(H,29,32)(H,30,31)/t2*21-/m00/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

XZQOJTADAXFSHW-WBWGXLNPSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@@H](C(C)(C)C)NC(=O)CNC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.C[C@@H](C(C)(C)C)NC(=O)CNC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C56H64N4O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
857.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
856.49275654 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
856.49275654 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
116Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
64
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
560
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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