3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid

C12H25NO4S — CID 21348289

IUPAC3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)S(=O)(=O)C(C)CC(C)N(C)C
InChIInChI=1S/C12H25NO4S/c1-8(13(5)6)7-9(2)18(16,17)11(4)10(3)12(14)15/h8-11H,7H2,1-6H3,(H,14,15)
InChIKeyCZALFPVXNSMYCM-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.24
Rot. Bonds7

About 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid

3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid (PubChem CID 21348289) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid
PubChem CID21348289
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)S(=O)(=O)C(C)CC(C)N(C)C
InChIInChI=1S/C12H25NO4S/c1-8(13(5)6)7-9(2)18(16,17)11(4)10(3)12(14)15/h8-11H,7H2,1-6H3,(H,14,15)
InChIKeyCZALFPVXNSMYCM-UHFFFAOYSA-N
XLogP1.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid?
The IUPAC name of 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid (CID 21348289) is 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid is CC(C(=O)O)C(C)S(=O)(=O)C(C)CC(C)N(C)C.
What is the InChIKey of 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid?
The InChIKey is CZALFPVXNSMYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-8(13(5)6)7-9(2)18(16,17)11(4)10(3)12(14)15/h8-11H,7H2,1-6H3,(H,14,15).
What are the key properties of 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid?
3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid has a molecular weight of 279.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid is sourced from PubChem (CID 21348289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).