4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid

C10H21NO6S2 — CID 87783307

IUPAC4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid
SMILESCC(C)CCS(=O)(=O)NC(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H21NO6S2/c1-8(2)6-7-19(16,17)11-9(18(3,14)15)4-5-10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyJUDHSXSBIVSTHX-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.19
Rot. Bonds9

About 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid

4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid (PubChem CID 87783307) has the molecular formula C10H21NO6S2 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid
PubChem CID87783307
Molecular FormulaC10H21NO6S2
Molecular Weight315.41 g/mol
Exact Mass315.08
IUPAC Name4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid
SMILESCC(C)CCS(=O)(=O)NC(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H21NO6S2/c1-8(2)6-7-19(16,17)11-9(18(3,14)15)4-5-10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyJUDHSXSBIVSTHX-UHFFFAOYSA-N
XLogP0.19
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid (CID 87783307) is 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid is CC(C)CCS(=O)(=O)NC(CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is JUDHSXSBIVSTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO6S2/c1-8(2)6-7-19(16,17)11-9(18(3,14)15)4-5-10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid?
4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 315.41 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 87783307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).