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

C10H16CaN2O8 — CID 56841881

IUPACcalcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)
SMILESN[C@@H](CCC(=O)O)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2/t2*3-;/m00./s1
InChIKeyUMVAYAXXQSFULN-QHTZZOMLSA-L
MW332.32 g/mol
LogP-4.52
Rot. Bonds8

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

calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate) (PubChem CID 56841881) has the molecular formula C10H16CaN2O8 and a molecular weight of 332.32 g/mol. Its IUPAC name is calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate).

Molecular Properties

Compound Namecalcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)
PubChem CID56841881
Molecular FormulaC10H16CaN2O8
Molecular Weight332.32 g/mol
Exact Mass332.05
IUPAC Namecalcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)
SMILESN[C@@H](CCC(=O)O)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2/t2*3-;/m00./s1
InChIKeyUMVAYAXXQSFULN-QHTZZOMLSA-L
XLogP-4.52
TPSA206.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-4.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)?
The IUPAC name of calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate) (CID 56841881) is calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate).
What is the SMILES notation for calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)?
The canonical SMILES for calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate) is N[C@@H](CCC(=O)O)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)?
The InChIKey is UMVAYAXXQSFULN-QHTZZOMLSA-L. The full InChI is InChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2/t2*3-;/m00./s1.
What are the key properties of calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate)?
calcium bis((2S)-2-amino-5-hydroxy-5-oxopentanoate) has a molecular weight of 332.32 g/mol, XLogP of -4.52, 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) is sourced from PubChem (CID 56841881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).