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Indoleacetyl valine

PubChem CID
129703147
Structure
Indoleacetyl valine_small.png
Indoleacetyl valine_3D_Structure.png
Molecular Formula
Synonyms
indoleacetyl valine
Molecular Weight
274.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-09-13
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Indoleacetyl valine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[2-(1H-indol-2-yl)acetyl]amino]-3-methylbutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)8-11-7-10-5-3-4-6-12(10)16-11/h3-7,9,14,16H,8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

MZTDADKPGNOLQT-AWEZNQCLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C)[C@@H](C(=O)O)NC(=O)CC1=CC2=CC=CC=C2N1
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C15H18N2O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
274.13174244 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
274.13174244 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
82.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
370
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2016.09.28)

5 Literature

5.1 Consolidated References

5.2 Springer Nature References

6 Patents

6.1 WIPO PATENTSCOPE

7 Information Sources

CONTENTS