Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)

C11H21CaN2O7S2- — CID 90471670

IUPAC—
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSS(=O)(=O)[O-].[Ca]
InChIInChI=1S/C11H22N2O7S2.Ca/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20;/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20);/p-1/t9-;/m0./s1
InChIKeyQBBCTYULQLFJMO-FVGYRXGTSA-M
MW397.51 g/mol
LogP-2.20
Rot. Bonds10

About Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)

Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1) (PubChem CID 90471670) has the molecular formula C11H21CaN2O7S2- and a molecular weight of 397.51 g/mol.

Molecular Properties

Compound NameThiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)
PubChem CID90471670
Molecular FormulaC11H21CaN2O7S2-
Molecular Weight397.51 g/mol
Exact Mass397.04
IUPAC Name—
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSS(=O)(=O)[O-].[Ca]
InChIInChI=1S/C11H22N2O7S2.Ca/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20;/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20);/p-1/t9-;/m0./s1
InChIKeyQBBCTYULQLFJMO-FVGYRXGTSA-M
XLogP-2.20
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)?
The IUPAC name of Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1) (CID 90471670) is not available.
What is the SMILES notation for Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)?
The canonical SMILES for Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1) is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSS(=O)(=O)[O-].[Ca].
What is the InChIKey of Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)?
The InChIKey is QBBCTYULQLFJMO-FVGYRXGTSA-M. The full InChI is InChI=1S/C11H22N2O7S2.Ca/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20;/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20);/p-1/t9-;/m0./s1.
What are the key properties of Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1)?
Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1) has a molecular weight of 397.51 g/mol, XLogP of -2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Thiosulfuric acid(h2s2o3),s-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]este calcium salt(2:1) is sourced from PubChem (CID 90471670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).