calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate

C10H20CaN2O10 — CID 90472979

IUPACcalcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate
SMILESN[C@@H](CCC(=O)O)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C5H9NO4.Ca.2H2O/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;2*1H2/q;;+2;;/p-2/t2*3-;;;/m00.../s1
InChIKeyUQXSVZNYTOVOBX-MINUCSRNSA-L
MW368.35 g/mol
LogP-6.17
Rot. Bonds8

About calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate

calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate (PubChem CID 90472979) has the molecular formula C10H20CaN2O10 and a molecular weight of 368.35 g/mol. Its IUPAC name is calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate.

Molecular Properties

Compound Namecalcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate
PubChem CID90472979
Molecular FormulaC10H20CaN2O10
Molecular Weight368.35 g/mol
Exact Mass368.07
IUPAC Namecalcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate
SMILESN[C@@H](CCC(=O)O)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C5H9NO4.Ca.2H2O/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;2*1H2/q;;+2;;/p-2/t2*3-;;;/m00.../s1
InChIKeyUQXSVZNYTOVOBX-MINUCSRNSA-L
XLogP-6.17
TPSA269.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 5-6.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate?
The IUPAC name of calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate (CID 90472979) is calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate.
What is the SMILES notation for calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate?
The canonical SMILES for calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate is N[C@@H](CCC(=O)O)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].O.O.[Ca+2].
What is the InChIKey of calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate?
The InChIKey is UQXSVZNYTOVOBX-MINUCSRNSA-L. The full InChI is InChI=1S/2C5H9NO4.Ca.2H2O/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;2*1H2/q;;+2;;/p-2/t2*3-;;;/m00.../s1.
What are the key properties of calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate?
calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate has a molecular weight of 368.35 g/mol, XLogP of -6.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2S)-2-amino-5-hydroxy-5-oxopentanoate);dihydrate is sourced from PubChem (CID 90472979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).