3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid

C10H12FNO2S — CID 79148110

IUPAC3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1cc(F)ccc1N)C(=O)O
InChIInChI=1S/C10H12FNO2S/c1-6(10(13)14)5-15-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyCCEMKPLSFFHNDU-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.22
Rot. Bonds4

About 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid

3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 79148110) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID79148110
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1cc(F)ccc1N)C(=O)O
InChIInChI=1S/C10H12FNO2S/c1-6(10(13)14)5-15-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyCCEMKPLSFFHNDU-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic 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

3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258
3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838
2-(2-amino-5-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79148601
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
CID 79142191
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 64916530
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 79126482
2-(2-amino-5-fluorophenyl)sulfanyl-N-cyclopropylacetamide
CID 79148805

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid (CID 79148110) is 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid is CC(CSc1cc(F)ccc1N)C(=O)O.
What is the InChIKey of 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is CCEMKPLSFFHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-6(10(13)14)5-15-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14).
What are the key properties of 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid?
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 79148110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).