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

C12H13F2NO4S — CID 66167075

IUPAC3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCSc1ccc(F)c(F)c1)NCC(O)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c13-8-2-1-7(5-9(8)14)20-4-3-11(17)15-6-10(16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)
InChIKeyHFQWIQKZKNMYLU-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.01
Rot. Bonds7

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

3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid (PubChem CID 66167075) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
PubChem CID66167075
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCSc1ccc(F)c(F)c1)NCC(O)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c13-8-2-1-7(5-9(8)14)20-4-3-11(17)15-6-10(16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)
InChIKeyHFQWIQKZKNMYLU-UHFFFAOYSA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic 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-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
N-(3,3-difluoro-2-hydroxypropyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 103770230
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81343596
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 112814079
3-(4-chlorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 102914732

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid (CID 66167075) is 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid is O=C(CCSc1ccc(F)c(F)c1)NCC(O)C(=O)O.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid?
The InChIKey is HFQWIQKZKNMYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-8-2-1-7(5-9(8)14)20-4-3-11(17)15-6-10(16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19).
What are the key properties of 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid?
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).