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L-Lysine with glutaric acid

PubChem CID
139063757
Structure
L-Lysine with glutaric acid_small.png
L-Lysine with glutaric acid__Crystal_Structure.png
Molecular Formula
Synonyms
L-Lysine with glutaric acid
Molecular Weight
278.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
L-Lysine with glutaric acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

1 of 2
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COD Number
Associated Article
Saraswathi, N. T.; Manoj, N.; Vijayan, M.. X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of DL- and L-lysine with glutaric acid. Acta Crystallographica Section B 2001;57(3):366-371. DOI: 10.1107/S010876810100218X
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
I 1 a 1
Hall space group symbol
I -2ya
Space group number
9
a
10.398 Å
b
8.662 Å
c
15.393 Å
α
90.00 °
β
93.06 °
γ
90.00 °
Z
4
Z'
1
Residual factor
.0414
Component
1 x [NH3+]CCCC[C@@H](C(=O)[O-])[NH3+] ((2S)-2,6-diammoniohexanoate)
Component
1 x [O-]C(=O)CCCC(=O)O (Glutarate(1-))

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2,6-bis(azaniumyl)hexanoate;5-hydroxy-5-oxopentanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H14N2O2.C5H8O4/c7-4-2-1-3-5(8)6(9)10;6-4(7)2-1-3-5(8)9/h5H,1-4,7-8H2,(H,9,10);1-3H2,(H,6,7)(H,8,9)/t5-;/m0./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NOVQFBQFLHSMNX-JEDNCBNOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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

2.2 Molecular Formula

C11H22N2O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
278.14778643 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
278.14778643 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
173 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
213
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)

5 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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