calcium;bis((2S)-2-aminopentanedioate);hydride

C10H16CaN2O8-4 — CID 139033629

IUPACcalcium;bis((2S)-2-aminopentanedioate);hydride
SMILESN[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].[H-].[H-]
InChIInChI=1S/2C5H9NO4.Ca.2H/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;;/q;;+2;2*-1/p-4/t2*3-;;;/m00.../s1
InChIKeyGWCYWINIMZCLMV-MINUCSRNSA-J
MW332.32 g/mol
LogP-6.97
Rot. Bonds8

About calcium;bis((2S)-2-aminopentanedioate);hydride

calcium;bis((2S)-2-aminopentanedioate);hydride (PubChem CID 139033629) has the molecular formula C10H16CaN2O8-4 and a molecular weight of 332.32 g/mol. Its IUPAC name is calcium;bis((2S)-2-aminopentanedioate);hydride.

Molecular Properties

Compound Namecalcium;bis((2S)-2-aminopentanedioate);hydride
PubChem CID139033629
Molecular FormulaC10H16CaN2O8-4
Molecular Weight332.32 g/mol
Exact Mass332.06
IUPAC Namecalcium;bis((2S)-2-aminopentanedioate);hydride
SMILESN[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].[H-].[H-]
InChIInChI=1S/2C5H9NO4.Ca.2H/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;;/q;;+2;2*-1/p-4/t2*3-;;;/m00.../s1
InChIKeyGWCYWINIMZCLMV-MINUCSRNSA-J
XLogP-6.97
TPSA212.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-6.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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);hydride?
The IUPAC name of calcium;bis((2S)-2-aminopentanedioate);hydride (CID 139033629) is calcium;bis((2S)-2-aminopentanedioate);hydride.
What is the SMILES notation for calcium;bis((2S)-2-aminopentanedioate);hydride?
The canonical SMILES for calcium;bis((2S)-2-aminopentanedioate);hydride is N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis((2S)-2-aminopentanedioate);hydride?
The InChIKey is GWCYWINIMZCLMV-MINUCSRNSA-J. The full InChI is InChI=1S/2C5H9NO4.Ca.2H/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;;/q;;+2;2*-1/p-4/t2*3-;;;/m00.../s1.
What are the key properties of calcium;bis((2S)-2-aminopentanedioate);hydride?
calcium;bis((2S)-2-aminopentanedioate);hydride has a molecular weight of 332.32 g/mol, XLogP of -6.97, 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);hydride is sourced from PubChem (CID 139033629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).