Isovaline monohydrate
PubChem CID
139086226
Structure
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)
Parent Compound
Component Compounds
Dates
- Create:2019-10-03
- Modify:2024-12-07
Chemical Structure Depiction
3D Conformer of Parent
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
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)
SVG Image
IUPAC Condensed
H-D-Iva-OH.H2O
Sequence
X
IUPAC
D-isovaline hydrate
(2R)-2-azaniumyl-2-methylbutanoate;hydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
ATEHRMOSMKEMMA-NUBCRITNSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC[C@](C)(C(=O)[O-])[NH3+].O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C5H13NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
- PubChem
CONTENTS