4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

C15H20FNO3S — CID 80554840

IUPAC4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCC(C)CCNC(=O)C(C)Sc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO3S/c1-9(2)6-7-17-14(18)10(3)21-13-8-11(15(19)20)4-5-12(13)16/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyNLQWIIBTCQJNDI-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.17
Rot. Bonds7

About 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (PubChem CID 80554840) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
PubChem CID80554840
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCC(C)CCNC(=O)C(C)Sc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO3S/c1-9(2)6-7-17-14(18)10(3)21-13-8-11(15(19)20)4-5-12(13)16/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyNLQWIIBTCQJNDI-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120
4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid
CID 80549144
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 43303746
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79140731
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (CID 80554840) is 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is CC(C)CCNC(=O)C(C)Sc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The InChIKey is NLQWIIBTCQJNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-9(2)6-7-17-14(18)10(3)21-13-8-11(15(19)20)4-5-12(13)16/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.17, 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-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 80554840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).