2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid

C13H18FNO2S — CID 106490428

IUPAC2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
SMILESCSCCCC(CN)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2S/c1-18-7-3-6-13(9-15,12(16)17)10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9,15H2,1H3,(H,16,17)
InChIKeyJHZWGKWXCWFQSW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.25
Rot. Bonds7

About 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid

2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid (PubChem CID 106490428) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
PubChem CID106490428
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
SMILESCSCCCC(CN)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2S/c1-18-7-3-6-13(9-15,12(16)17)10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9,15H2,1H3,(H,16,17)
InChIKeyJHZWGKWXCWFQSW-UHFFFAOYSA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic 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

2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
CID 106490409
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid
CID 106490359
2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoic acid
CID 106490422
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid (CID 106490428) is 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid is CSCCCC(CN)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid?
The InChIKey is JHZWGKWXCWFQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-18-7-3-6-13(9-15,12(16)17)10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid?
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 106490428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).