calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)

C6H12CaN2O6S2 — CID 139923715

IUPACcalcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)
SMILESO=C([O-])[C@H](CS)[NH2+][O-].O=C([O-])[C@H](CS)[NH2+][O-].[Ca+2]
InChIInChI=1S/2C3H7NO3S.Ca/c2*5-3(6)2(1-8)4-7;/h2*2,8H,1,4H2,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1
InChIKeyZBNBFCAASPLDMC-CEOVSRFSSA-L
MW312.38 g/mol
LogP-6.19
Rot. Bonds6

About calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)

calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate) (PubChem CID 139923715) has the molecular formula C6H12CaN2O6S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate).

Molecular Properties

Compound Namecalcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)
PubChem CID139923715
Molecular FormulaC6H12CaN2O6S2
Molecular Weight312.38 g/mol
Exact Mass311.98
IUPAC Namecalcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)
SMILESO=C([O-])[C@H](CS)[NH2+][O-].O=C([O-])[C@H](CS)[NH2+][O-].[Ca+2]
InChIInChI=1S/2C3H7NO3S.Ca/c2*5-3(6)2(1-8)4-7;/h2*2,8H,1,4H2,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1
InChIKeyZBNBFCAASPLDMC-CEOVSRFSSA-L
XLogP-6.19
TPSA159.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 5-6.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-azaniumyl-3-sulfanylpropanoate
CID 5260155
tris(2-amino-3-sulfanylpropanoate);arsenic(3+)
CID 73294154
zinc;(2S)-2-amino-3-sulfanylpropanoate;chloride
CID 16747163
(2S)-3-hydroxy-2-(methylazaniumyl)propanoate
CID 7009639
calcium;bis(2-sulfanylacetate);hydrate
CID 139823840
calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
CID 161349060
bis(antimony(3+));tris(2-sulfanylbutanedioate)
CID 159340328
2,8-bis(sulfanyl)octanoate
CID 23298468
(2S,3R)-2,3-bis(sulfanyl)butanedioate
CID 11865476
(2S,3S)-2,3-dibromobutanedioate
CID 6992600
azanium 2-sulfanylacetate
CID 21534
calcium bis(2,2-dichloroacetate)
CID 56953502

Frequently Asked Questions

What is the IUPAC name of calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)?
The IUPAC name of calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate) (CID 139923715) is calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate).
What is the SMILES notation for calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)?
The canonical SMILES for calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate) is O=C([O-])[C@H](CS)[NH2+][O-].O=C([O-])[C@H](CS)[NH2+][O-].[Ca+2].
What is the InChIKey of calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)?
The InChIKey is ZBNBFCAASPLDMC-CEOVSRFSSA-L. The full InChI is InChI=1S/2C3H7NO3S.Ca/c2*5-3(6)2(1-8)4-7;/h2*2,8H,1,4H2,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1.
What are the key properties of calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate)?
calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate) has a molecular weight of 312.38 g/mol, XLogP of -6.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2R)-2-(oxidoazaniumyl)-3-sulfanylpropanoate) is sourced from PubChem (CID 139923715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).