calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate

C4H7CaNO5S — CID 161349060

IUPACcalcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
SMILESN[C@@H](CS)C(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7NO2S.CH2O3.Ca/c4-2(1-7)3(5)6;2-1(3)4;/h2,7H,1,4H2,(H,5,6);(H2,2,3,4);/q;;+2/p-2/t2-;;/m0../s1
InChIKeyAVCYCYYADQUPAC-JIZZDEOASA-L
MW221.25 g/mol
LogP-3.50
Rot. Bonds2

About calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate

calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate (PubChem CID 161349060) has the molecular formula C4H7CaNO5S and a molecular weight of 221.25 g/mol. Its IUPAC name is calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate.

Molecular Properties

Compound Namecalcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
PubChem CID161349060
Molecular FormulaC4H7CaNO5S
Molecular Weight221.25 g/mol
Exact Mass220.97
IUPAC Namecalcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
SMILESN[C@@H](CS)C(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7NO2S.CH2O3.Ca/c4-2(1-7)3(5)6;2-1(3)4;/h2,7H,1,4H2,(H,5,6);(H2,2,3,4);/q;;+2/p-2/t2-;;/m0../s1
InChIKeyAVCYCYYADQUPAC-JIZZDEOASA-L
XLogP-3.50
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-3.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931

Frequently Asked Questions

What is the IUPAC name of calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate?
The IUPAC name of calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate (CID 161349060) is calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate.
What is the SMILES notation for calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate?
The canonical SMILES for calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate is N[C@@H](CS)C(=O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate?
The InChIKey is AVCYCYYADQUPAC-JIZZDEOASA-L. The full InChI is InChI=1S/C3H7NO2S.CH2O3.Ca/c4-2(1-7)3(5)6;2-1(3)4;/h2,7H,1,4H2,(H,5,6);(H2,2,3,4);/q;;+2/p-2/t2-;;/m0../s1.
What are the key properties of calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate?
calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate has a molecular weight of 221.25 g/mol, XLogP of -3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate is sourced from PubChem (CID 161349060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).