2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid

C13H15F2NO4S — CID 61244211

IUPAC2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCSc1ccc(F)c(F)c1)NC(CCO)C(=O)O
InChIInChI=1S/C13H15F2NO4S/c14-9-2-1-8(7-10(9)15)21-6-4-12(18)16-11(3-5-17)13(19)20/h1-2,7,11,17H,3-6H2,(H,16,18)(H,19,20)
InChIKeyRRZFWNOYKXGXJF-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.40
Rot. Bonds8

About 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid

2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid (PubChem CID 61244211) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
PubChem CID61244211
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCSc1ccc(F)c(F)c1)NC(CCO)C(=O)O
InChIInChI=1S/C13H15F2NO4S/c14-9-2-1-8(7-10(9)15)21-6-4-12(18)16-11(3-5-17)13(19)20/h1-2,7,11,17H,3-6H2,(H,16,18)(H,19,20)
InChIKeyRRZFWNOYKXGXJF-UHFFFAOYSA-N
XLogP1.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid (CID 61244211) is 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid is O=C(CCSc1ccc(F)c(F)c1)NC(CCO)C(=O)O.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid?
The InChIKey is RRZFWNOYKXGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-9-2-1-8(7-10(9)15)21-6-4-12(18)16-11(3-5-17)13(19)20/h1-2,7,11,17H,3-6H2,(H,16,18)(H,19,20).
What are the key properties of 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid?
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid has a molecular weight of 319.33 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).