bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate

C15H30N2O10S2 — CID 75586509

IUPACbis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate
SMILESCC(C)(CO)C(OS(=O)(=O)CCCS(=O)(=O)OC(C(N)=O)C(C)(C)CO)C(N)=O
InChIInChI=1S/C15H30N2O10S2/c1-14(2,8-18)10(12(16)20)26-28(22,23)6-5-7-29(24,25)27-11(13(17)21)15(3,4)9-19/h10-11,18-19H,5-9H2,1-4H3,(H2,16,20)(H2,17,21)
InChIKeyMUKNRZJANTXWMR-UHFFFAOYSA-N
MW462.54 g/mol
LogP-2.19
Rot. Bonds14

About bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate

bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate (PubChem CID 75586509) has the molecular formula C15H30N2O10S2 and a molecular weight of 462.54 g/mol. Its IUPAC name is bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate.

Molecular Properties

Compound Namebis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate
PubChem CID75586509
Molecular FormulaC15H30N2O10S2
Molecular Weight462.54 g/mol
Exact Mass462.13
IUPAC Namebis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate
SMILESCC(C)(CO)C(OS(=O)(=O)CCCS(=O)(=O)OC(C(N)=O)C(C)(C)CO)C(N)=O
InChIInChI=1S/C15H30N2O10S2/c1-14(2,8-18)10(12(16)20)26-28(22,23)6-5-7-29(24,25)27-11(13(17)21)15(3,4)9-19/h10-11,18-19H,5-9H2,1-4H3,(H2,16,20)(H2,17,21)
InChIKeyMUKNRZJANTXWMR-UHFFFAOYSA-N
XLogP-2.19
TPSA213.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate?
The IUPAC name of bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate (CID 75586509) is bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate.
What is the SMILES notation for bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate?
The canonical SMILES for bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate is CC(C)(CO)C(OS(=O)(=O)CCCS(=O)(=O)OC(C(N)=O)C(C)(C)CO)C(N)=O.
What is the InChIKey of bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate?
The InChIKey is MUKNRZJANTXWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O10S2/c1-14(2,8-18)10(12(16)20)26-28(22,23)6-5-7-29(24,25)27-11(13(17)21)15(3,4)9-19/h10-11,18-19H,5-9H2,1-4H3,(H2,16,20)(H2,17,21).
What are the key properties of bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate?
bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate has a molecular weight of 462.54 g/mol, XLogP of -2.19, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate is sourced from PubChem (CID 75586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).