6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid

C12H23NO5S — CID 65289067

IUPAC6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNC1CS(=O)(=O)CC1O)CCC(=O)O
InChIInChI=1S/C12H23NO5S/c1-12(2,4-3-11(15)16)5-6-13-9-7-19(17,18)8-10(9)14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyDJVMJMZHXPXOTM-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.01
Rot. Bonds7

About 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid

6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid (PubChem CID 65289067) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid
PubChem CID65289067
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNC1CS(=O)(=O)CC1O)CCC(=O)O
InChIInChI=1S/C12H23NO5S/c1-12(2,4-3-11(15)16)5-6-13-9-7-19(17,18)8-10(9)14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyDJVMJMZHXPXOTM-UHFFFAOYSA-N
XLogP0.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid (CID 65289067) is 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid is CC(C)(CCNC1CS(=O)(=O)CC1O)CCC(=O)O.
What is the InChIKey of 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid?
The InChIKey is DJVMJMZHXPXOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,4-3-11(15)16)5-6-13-9-7-19(17,18)8-10(9)14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid?
6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65289067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).