2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid

C15H29NO7S — CID 156681882

IUPAC2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCCC(O)CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)OC(C)=O
InChIInChI=1S/C15H29NO7S/c1-6-12(18)8-13(23-11(3)17)7-10(2)14(19)16-15(4,5)9-24(20,21)22/h10,12-13,18H,6-9H2,1-5H3,(H,16,19)(H,20,21,22)
InChIKeyQUZRXLIQCANEJU-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.89
Rot. Bonds10

About 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid

2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid (PubChem CID 156681882) has the molecular formula C15H29NO7S and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
PubChem CID156681882
Molecular FormulaC15H29NO7S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Name2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCCC(O)CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)OC(C)=O
InChIInChI=1S/C15H29NO7S/c1-6-12(18)8-13(23-11(3)17)7-10(2)14(19)16-15(4,5)9-24(20,21)22/h10,12-13,18H,6-9H2,1-5H3,(H,16,19)(H,20,21,22)
InChIKeyQUZRXLIQCANEJU-UHFFFAOYSA-N
XLogP0.89
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid (CID 156681882) is 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid is CCC(O)CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)OC(C)=O.
What is the InChIKey of 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is QUZRXLIQCANEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO7S/c1-6-12(18)8-13(23-11(3)17)7-10(2)14(19)16-15(4,5)9-24(20,21)22/h10,12-13,18H,6-9H2,1-5H3,(H,16,19)(H,20,21,22).
What are the key properties of 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 367.46 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 156681882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).