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Isovaline monohydrate

PubChem CID
139086226
Structure
Isovaline monohydrate_small.png
Isovaline monohydrate_3D_Structure.png
Isovaline monohydrate__Crystal_Structure.png
Molecular Formula
Synonyms
  • Isovaline monohydrate
  • 2-Azaniumyl-2-methylbutanoate monohydrate
Molecular Weight
135.16 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
Isovaline monohydrate.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Butcher, Ray J.; Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.. Isovaline monohydrate. Acta Crystallographica Section E 2013;69(12):o1829-o1830. DOI: 10.1107/S1600536813031620
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Space group number
19
a
5.9089 Å
b
10.4444 Å
c
11.9274 Å
α
90.00 °
β
90.00 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.0640
Component
1 x O (Water)
Component
1 x [O-]C(=O)[C@]([NH3+])(CC)C (H-alpha-ET-L-Ala-OH)

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-D-Iva-OH.H2O
Sequence
X
IUPAC
D-isovaline hydrate

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2R)-2-azaniumyl-2-methylbutanoate;hydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C5H11NO2.H2O/c1-3-5(2,6)4(7)8;/h3,6H2,1-2H3,(H,7,8);1H2/t5-;/m1./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

ATEHRMOSMKEMMA-NUBCRITNSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC[C@](C)(C(=O)[O-])[NH3+].O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C5H13NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
135.16 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
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
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
135.08954328 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
135.08954328 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
68.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
97.1
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
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

6 Literature

6.1 Chemical Co-Occurrences in Literature

7 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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