5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid

C14H21NO5S2 — CID 122109140

IUPAC5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCC(C)(C)CCC(NC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C14H21NO5S2/c1-14(2,3)8-7-9(13(17)18)15-12(16)10-5-6-11(21-10)22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYLCFWDGATGNJDM-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.16
Rot. Bonds6

About 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid

5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid (PubChem CID 122109140) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid
PubChem CID122109140
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCC(C)(C)CCC(NC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C14H21NO5S2/c1-14(2,3)8-7-9(13(17)18)15-12(16)10-5-6-11(21-10)22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYLCFWDGATGNJDM-UHFFFAOYSA-N
XLogP2.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methylsulfonylthiophene-2-carbonyl)amino]pentanoic acid
CID 122108330
(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid
CID 129469494
2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 122108269
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784
(2R)-2-[(5-ethylthiophene-2-carbonyl)amino]hexanedioic acid
CID 107831637
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822531
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174603013
5-amino-2-[(5-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 43176070
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid (CID 122109140) is 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid is CC(C)(C)CCC(NC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O.
What is the InChIKey of 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid?
The InChIKey is YLCFWDGATGNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-14(2,3)8-7-9(13(17)18)15-12(16)10-5-6-11(21-10)22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid?
5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid has a molecular weight of 347.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 122109140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).