4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid

C15H20FNO3S — CID 80549144

IUPAC4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid
SMILESCCC(CC)NC(=O)C(C)Sc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO3S/c1-4-11(5-2)17-14(18)9(3)21-13-8-10(15(19)20)6-7-12(13)16/h6-9,11H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyIFVDXUZZOQHCDN-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.31
Rot. Bonds7

About 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid

4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid (PubChem CID 80549144) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid
PubChem CID80549144
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid
SMILESCCC(CC)NC(=O)C(C)Sc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO3S/c1-4-11(5-2)17-14(18)9(3)21-13-8-10(15(19)20)6-7-12(13)16/h6-9,11H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyIFVDXUZZOQHCDN-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 80554840
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
2-(2,5-difluorophenyl)sulfanylpropanoic acid
CID 16772336
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]oxybenzoic acid
CID 43113684
N-pentan-3-yl-2-(2,3,5,6-tetrafluoroanilino)propanamide
CID 107644238
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid (CID 80549144) is 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid is CCC(CC)NC(=O)C(C)Sc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid?
The InChIKey is IFVDXUZZOQHCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-4-11(5-2)17-14(18)9(3)21-13-8-10(15(19)20)6-7-12(13)16/h6-9,11H,4-5H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid?
4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 80549144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).