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CID 11105566

PubChem CID
11105566
Structure
CID 11105566_small.png
CID 11105566_3D_Structure.png
CID 11105566__Crystal_Structure.png
Molecular Formula
Molecular Weight
153.61 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 11105566.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Ando, O.; Ashida, T.; Sasada, Y.; Kukudo, M.. The crystal structure of L-valine hydrochloride. Acta Crystallographica 1967;23(1):172-173. DOI: 10.1107/S0365110X67002300
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21 1
Hall space group symbol
P 2yb
Space group number
4
a
10.394 Å
b
7.072 Å
c
5.43 Å
α
90 °
β
91.42 °
γ
90 °
Z
2
Z'
1
Component
1 x [Cl-] (Chloride ion)
Component
1 x [NH3+][C@H](C(=O)O)C(C)C (L-valinium)

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Val-OH.Cl-
Sequence
V
IUPAC
L-valine chloride

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(1S)-1-carboxy-2-methylpropyl]azanium;chloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C5H11NO2.ClH/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H,7,8);1H/t4-;/m0./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

JETBVOLWZWPMKR-WCCKRBBISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C)[C@@H](C(=O)O)[NH3+].[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C5H12ClNO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 Wikidata

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
153.61 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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
153.0556563 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
153.0556563 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
64.9 Ų
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
90.4
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 2010.01.29)

6 Patents

6.1 Chemical Co-Occurrences in Patents

6.2 Chemical-Disease Co-Occurrences in Patents

6.3 Chemical-Gene Co-Occurrences in Patents

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. 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/
  3. Wikidata
  4. PubChem
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