calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate

C10H24CaN2O12 — CID 91826886

IUPACcalcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate
SMILESN[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.[Ca+2].[H+].[H+]
InChIInChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1
InChIKeyJEMRUFTULHBMAJ-GYDBBPQESA-L
MW404.38 g/mol
LogP-10.27
Rot. Bonds8

About calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate

calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate (PubChem CID 91826886) has the molecular formula C10H24CaN2O12 and a molecular weight of 404.38 g/mol. Its IUPAC name is calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate.

Molecular Properties

Compound Namecalcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate
PubChem CID91826886
Molecular FormulaC10H24CaN2O12
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Namecalcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate
SMILESN[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.[Ca+2].[H+].[H+]
InChIInChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1
InChIKeyJEMRUFTULHBMAJ-GYDBBPQESA-L
XLogP-10.27
TPSA338.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-10.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

strontium;(2S)-2-aminopentanedioate;pentahydrate
CID 172813696
strontium;(2R)-2-aminopentanedioate;hydrate
CID 141288425
calcium;bis((2S)-2-aminopentanedioate);hydride
CID 139033629
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
diazanium;2-aminopentanedioate
CID 22497325
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151
copper (2S)-2-aminopentanedioate
CID 87093217
tris((2S)-2-aminopentanedioate);bis(cerium(3+))
CID 160944724
(2S)-2-aminopentanedioate;manganese(2+)
CID 10442757
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
tetrasodium;2-aminopentanedioate;oxalate
CID 175012253
disodium;2-aminopentanedioate;ethane-1,2-diol
CID 174730127

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate?
The IUPAC name of calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate (CID 91826886) is calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate.
What is the SMILES notation for calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate?
The canonical SMILES for calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate is N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.[Ca+2].[H+].[H+].
What is the InChIKey of calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate?
The InChIKey is JEMRUFTULHBMAJ-GYDBBPQESA-L. The full InChI is InChI=1S/2C5H9NO4.Ca.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1.
What are the key properties of calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate?
calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate has a molecular weight of 404.38 g/mol, XLogP of -10.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate is sourced from PubChem (CID 91826886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).