calcium (2S)-2-aminohexanedioate

C6H9CaNO4 — CID 141363631

IUPACcalcium (2S)-2-aminohexanedioate
SMILESN[C@@H](CCCC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H11NO4.Ca/c7-4(6(10)11)2-1-3-5(8)9;/h4H,1-3,7H2,(H,8,9)(H,10,11);/q;+2/p-2/t4-;/m0./s1
InChIKeyRZPBYFYRPIQNHU-WCCKRBBISA-L
MW199.22 g/mol
LogP-3.40
Rot. Bonds5

About calcium (2S)-2-aminohexanedioate

calcium (2S)-2-aminohexanedioate (PubChem CID 141363631) has the molecular formula C6H9CaNO4 and a molecular weight of 199.22 g/mol. Its IUPAC name is calcium (2S)-2-aminohexanedioate.

Molecular Properties

Compound Namecalcium (2S)-2-aminohexanedioate
PubChem CID141363631
Molecular FormulaC6H9CaNO4
Molecular Weight199.22 g/mol
Exact Mass199.02
IUPAC Namecalcium (2S)-2-aminohexanedioate
SMILESN[C@@H](CCCC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H11NO4.Ca/c7-4(6(10)11)2-1-3-5(8)9;/h4H,1-3,7H2,(H,8,9)(H,10,11);/q;+2/p-2/t4-;/m0./s1
InChIKeyRZPBYFYRPIQNHU-WCCKRBBISA-L
XLogP-3.40
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-aminohexanedioate
CID 5460399
calcium;bis((2S)-2-aminopentanedioate);hydride
CID 139033629
calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate
CID 91826886
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
diazanium;2-aminopentanedioate
CID 22497325
copper (2S)-2-aminopentanedioate
CID 87093217
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151
tris((2S)-2-aminopentanedioate);bis(cerium(3+))
CID 160944724
(2S)-2-aminopentanedioate;manganese(2+)
CID 10442757
strontium;(2R)-2-aminopentanedioate;hydrate
CID 141288425
strontium;(2S)-2-aminopentanedioate;pentahydrate
CID 172813696
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-aminohexanedioate?
The IUPAC name of calcium (2S)-2-aminohexanedioate (CID 141363631) is calcium (2S)-2-aminohexanedioate.
What is the SMILES notation for calcium (2S)-2-aminohexanedioate?
The canonical SMILES for calcium (2S)-2-aminohexanedioate is N[C@@H](CCCC(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (2S)-2-aminohexanedioate?
The InChIKey is RZPBYFYRPIQNHU-WCCKRBBISA-L. The full InChI is InChI=1S/C6H11NO4.Ca/c7-4(6(10)11)2-1-3-5(8)9;/h4H,1-3,7H2,(H,8,9)(H,10,11);/q;+2/p-2/t4-;/m0./s1.
What are the key properties of calcium (2S)-2-aminohexanedioate?
calcium (2S)-2-aminohexanedioate has a molecular weight of 199.22 g/mol, XLogP of -3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2S)-2-aminohexanedioate is sourced from PubChem (CID 141363631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).