2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid

C13H16FNO3S — CID 119349017

IUPAC2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-8(12(16)15-9(2)13(17)18)7-19-11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySPCPSSUSVZBGJH-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.14
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid

2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid (PubChem CID 119349017) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
PubChem CID119349017
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-8(12(16)15-9(2)13(17)18)7-19-11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySPCPSSUSVZBGJH-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic 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

N-[2-(ethylamino)ethyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119505771
N-(2-amino-2-phenylethyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119527961
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
CID 120523636
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119606341
cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120678506
1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 68860204
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 103791005
2-acetamido-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 4282411
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
2-acetamido-N-benzyl-3-(4-fluorophenyl)sulfanylpropanamide
CID 3441415
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid (CID 119349017) is 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid is CC(CSc1ccc(F)cc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is SPCPSSUSVZBGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-8(12(16)15-9(2)13(17)18)7-19-11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid?
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 119349017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).