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N(2)-Isobutyryl-2-methylalaninamide

PubChem CID
547448
Structure
N(2)-Isobutyryl-2-methylalaninamide_small.png
N(2)-Isobutyryl-2-methylalaninamide_3D_Structure.png
Molecular Formula
Synonyms
  • N(2)-Isobutyryl-2-methylalaninamide
  • SCHEMBL13570702
  • BGNCJNZLYHILRY-UHFFFAOYSA-N
  • AKOS010654107
  • 2-(Isobutyrylamino)-2-methylpropanamide #
Molecular Weight
172.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N(2)-Isobutyryl-2-methylalaninamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
isobutyryl-Aib-NH2
Sequence
X
HELM
PEPTIDE1{[CC(C)C(=O)NC(C)(C)C(=O)N]}$$$$
IUPAC
N2-isobutyryl-alpha-methyl-alaninamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-methyl-2-(2-methylpropanoylamino)propanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C8H16N2O2/c1-5(2)6(11)10-8(3,4)7(9)12/h5H,1-4H3,(H2,9,12)(H,10,11)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

BGNCJNZLYHILRY-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C)C(=O)NC(C)(C)C(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C8H16N2O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
172.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
172.121177757 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
172.121177757 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
72.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
197
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
0
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 2019.01.04)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

NIST Number
239709
Library
Main library
Total Peaks
58
m/z Top Peak
58
m/z 2nd Highest
128
m/z 3rd Highest
43
Thumbnail
Thumbnail

7 Chemical Vendors

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Information Sources

CONTENTS