calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride

C5H13CaNO4S — CID 175096315

IUPACcalcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride
SMILESNC(C(=O)O)C(O)CSCO.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H11NO4S.Ca.2H/c6-4(5(9)10)3(8)1-11-2-7;;;/h3-4,7-8H,1-2,6H2,(H,9,10);;;/q;+2;2*-1
InChIKeyJRWGSQSXSGKWHM-UHFFFAOYSA-N
MW223.31 g/mol
LogP-1.71
Rot. Bonds5

About calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride

calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride (PubChem CID 175096315) has the molecular formula C5H13CaNO4S and a molecular weight of 223.31 g/mol. Its IUPAC name is calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride.

Molecular Properties

Compound Namecalcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride
PubChem CID175096315
Molecular FormulaC5H13CaNO4S
Molecular Weight223.31 g/mol
Exact Mass223.02
IUPAC Namecalcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride
SMILESNC(C(=O)O)C(O)CSCO.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H11NO4S.Ca.2H/c6-4(5(9)10)3(8)1-11-2-7;;;/h3-4,7-8H,1-2,6H2,(H,9,10);;;/q;+2;2*-1
InChIKeyJRWGSQSXSGKWHM-UHFFFAOYSA-N
XLogP-1.71
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride?
The IUPAC name of calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride (CID 175096315) is calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride.
What is the SMILES notation for calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride?
The canonical SMILES for calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride is NC(C(=O)O)C(O)CSCO.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride?
The InChIKey is JRWGSQSXSGKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S.Ca.2H/c6-4(5(9)10)3(8)1-11-2-7;;;/h3-4,7-8H,1-2,6H2,(H,9,10);;;/q;+2;2*-1.
What are the key properties of calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride?
calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride has a molecular weight of 223.31 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid;hydride is sourced from PubChem (CID 175096315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).