3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid

C17H21FN2O4S — CID 120531535

IUPAC3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NC2(C(=O)O)CCSC2)cc1F
InChIInChI=1S/C17H21FN2O4S/c1-10(2)7-14(21)19-13-4-3-11(8-12(13)18)15(22)20-17(16(23)24)5-6-25-9-17/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyVRSMDYPFXIBXGX-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.50
Rot. Bonds6

About 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid

3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid (PubChem CID 120531535) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
PubChem CID120531535
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NC2(C(=O)O)CCSC2)cc1F
InChIInChI=1S/C17H21FN2O4S/c1-10(2)7-14(21)19-13-4-3-11(8-12(13)18)15(22)20-17(16(23)24)5-6-25-9-17/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyVRSMDYPFXIBXGX-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid (CID 120531535) is 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid is CC(C)CC(=O)Nc1ccc(C(=O)NC2(C(=O)O)CCSC2)cc1F.
What is the InChIKey of 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid?
The InChIKey is VRSMDYPFXIBXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c1-10(2)7-14(21)19-13-4-3-11(8-12(13)18)15(22)20-17(16(23)24)5-6-25-9-17/h3-4,8,10H,5-7,9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid?
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).