tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate

C5H11Ca3NO11P2S — CID 175160326

IUPACtricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate
SMILESCSCCC(NO)C(=O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C5H11NO3S.3Ca.2H3O4P/c1-10-3-2-4(6-9)5(7)8;;;;2*1-5(2,3)4/h4,6,9H,2-3H2,1H3,(H,7,8);;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyMSUSRGFLAMNUDR-UHFFFAOYSA-H
MW475.39 g/mol
LogP-6.62
Rot. Bonds5

About tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate

tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate (PubChem CID 175160326) has the molecular formula C5H11Ca3NO11P2S and a molecular weight of 475.39 g/mol. Its IUPAC name is tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate.

Molecular Properties

Compound Nametricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate
PubChem CID175160326
Molecular FormulaC5H11Ca3NO11P2S
Molecular Weight475.39 g/mol
Exact Mass474.84
IUPAC Nametricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate
SMILESCSCCC(NO)C(=O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C5H11NO3S.3Ca.2H3O4P/c1-10-3-2-4(6-9)5(7)8;;;;2*1-5(2,3)4/h4,6,9H,2-3H2,1H3,(H,7,8);;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyMSUSRGFLAMNUDR-UHFFFAOYSA-H
XLogP-6.62
TPSA242.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 5-6.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid
CID 140728377
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
magnesium bis((2S)-2-(hydroxyamino)-4-methylsulfanylbutanoate)
CID 141025880
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
CID 170843089
CID 170843089
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039

Frequently Asked Questions

What is the IUPAC name of tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate?
The IUPAC name of tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate (CID 175160326) is tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate.
What is the SMILES notation for tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate?
The canonical SMILES for tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate is CSCCC(NO)C(=O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate?
The InChIKey is MSUSRGFLAMNUDR-UHFFFAOYSA-H. The full InChI is InChI=1S/C5H11NO3S.3Ca.2H3O4P/c1-10-3-2-4(6-9)5(7)8;;;;2*1-5(2,3)4/h4,6,9H,2-3H2,1H3,(H,7,8);;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6.
What are the key properties of tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate?
tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate has a molecular weight of 475.39 g/mol, XLogP of -6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate is sourced from PubChem (CID 175160326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).