3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid

C15H20N2O3S — CID 103064164

IUPAC3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)NC2CCSC2)cc1
InChIInChI=1S/C15H20N2O3S/c1-10(8-14(18)19)11-2-4-12(5-3-11)16-15(20)17-13-6-7-21-9-13/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyNHFDPUQLNJXXHE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.89
Rot. Bonds5

About 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid

3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid (PubChem CID 103064164) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid
PubChem CID103064164
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)NC2CCSC2)cc1
InChIInChI=1S/C15H20N2O3S/c1-10(8-14(18)19)11-2-4-12(5-3-11)16-15(20)17-13-6-7-21-9-13/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyNHFDPUQLNJXXHE-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid
CID 104501854
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 107209601
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937198
3-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]butanoic acid
CID 102780012
2-methyl-N-[4-(thiolan-3-ylamino)phenyl]propanamide
CID 43683733
1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea
CID 107298006
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-(cyclopropylsulfonylamino)phenyl]butanoic acid
CID 113420004
3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
CID 103063031
1-[4-(1-aminoethyl)phenyl]-3-cyclobutylurea
CID 62414254

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid (CID 103064164) is 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)NC2CCSC2)cc1.
What is the InChIKey of 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid?
The InChIKey is NHFDPUQLNJXXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(8-14(18)19)11-2-4-12(5-3-11)16-15(20)17-13-6-7-21-9-13/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid?
3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid is sourced from PubChem (CID 103064164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).