2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H14FNO4S — CID 115298397

IUPAC2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(F)ccc1O)C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-19-5-4-9(12(17)18)14-11(16)8-6-7(13)2-3-10(8)15/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyRRHOEYRVYJIGOO-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.47
Rot. Bonds6

About 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 115298397) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID115298397
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(F)ccc1O)C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-19-5-4-9(12(17)18)14-11(16)8-6-7(13)2-3-10(8)15/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyRRHOEYRVYJIGOO-UHFFFAOYSA-N
XLogP1.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 178029879
6-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylheptanoic acid
CID 115298555
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 115298397) is 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(F)ccc1O)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RRHOEYRVYJIGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-19-5-4-9(12(17)18)14-11(16)8-6-7(13)2-3-10(8)15/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 115298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).