[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium

C12H16N2O6PdS — CID 174496056

IUPAC[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium
SMILESNC(=O)CC[C@H](NCS(=O)(=O)O)C(=O)Oc1ccccc1.[Pd]
InChIInChI=1S/C12H16N2O6S.Pd/c13-11(15)7-6-10(14-8-21(17,18)19)12(16)20-9-4-2-1-3-5-9;/h1-5,10,14H,6-8H2,(H2,13,15)(H,17,18,19);/t10-;/m0./s1
InChIKeyCGZTZGXAJDTVIM-PPHPATTJSA-N
MW422.76 g/mol
LogP-0.34
Rot. Bonds8

About [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium

[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium (PubChem CID 174496056) has the molecular formula C12H16N2O6PdS and a molecular weight of 422.76 g/mol. Its IUPAC name is [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium.

Molecular Properties

Compound Name[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium
PubChem CID174496056
Molecular FormulaC12H16N2O6PdS
Molecular Weight422.76 g/mol
Exact Mass421.98
IUPAC Name[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium
SMILESNC(=O)CC[C@H](NCS(=O)(=O)O)C(=O)Oc1ccccc1.[Pd]
InChIInChI=1S/C12H16N2O6S.Pd/c13-11(15)7-6-10(14-8-21(17,18)19)12(16)20-9-4-2-1-3-5-9;/h1-5,10,14H,6-8H2,(H2,13,15)(H,17,18,19);/t10-;/m0./s1
InChIKeyCGZTZGXAJDTVIM-PPHPATTJSA-N
XLogP-0.34
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.76
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium?
The IUPAC name of [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium (CID 174496056) is [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium.
What is the SMILES notation for [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium?
The canonical SMILES for [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium is NC(=O)CC[C@H](NCS(=O)(=O)O)C(=O)Oc1ccccc1.[Pd].
What is the InChIKey of [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium?
The InChIKey is CGZTZGXAJDTVIM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N2O6S.Pd/c13-11(15)7-6-10(14-8-21(17,18)19)12(16)20-9-4-2-1-3-5-9;/h1-5,10,14H,6-8H2,(H2,13,15)(H,17,18,19);/t10-;/m0./s1.
What are the key properties of [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium?
[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium has a molecular weight of 422.76 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium is sourced from PubChem (CID 174496056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).