2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid

C11H21NO4S — CID 3425117

IUPAC2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid
SMILESCCCCC(NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-5-9(10(13)14)12-11(2)6-7-17(15,16)8-11/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyYJLAASVPXJYWPR-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.80
Rot. Bonds6

About 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid

2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid (PubChem CID 3425117) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid
PubChem CID3425117
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid
SMILESCCCCC(NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-5-9(10(13)14)12-11(2)6-7-17(15,16)8-11/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyYJLAASVPXJYWPR-UHFFFAOYSA-N
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The IUPAC name of 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid (CID 3425117) is 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid is CCCCC(NC1(C)CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The InChIKey is YJLAASVPXJYWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-4-5-9(10(13)14)12-11(2)6-7-17(15,16)8-11/h9,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid?
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]hexanoic acid is sourced from PubChem (CID 3425117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).