4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid

C11H13F2NO2S — CID 117407125

IUPAC4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
SMILESCSc1c(F)cc(C(N)CCC(=O)O)cc1F
InChIInChI=1S/C11H13F2NO2S/c1-17-11-7(12)4-6(5-8(11)13)9(14)2-3-10(15)16/h4-5,9H,2-3,14H2,1H3,(H,15,16)
InChIKeyPHEKNSSGNOBGTL-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.55
Rot. Bonds5

About 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid

4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid (PubChem CID 117407125) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
PubChem CID117407125
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
SMILESCSc1c(F)cc(C(N)CCC(=O)O)cc1F
InChIInChI=1S/C11H13F2NO2S/c1-17-11-7(12)4-6(5-8(11)13)9(14)2-3-10(15)16/h4-5,9H,2-3,14H2,1H3,(H,15,16)
InChIKeyPHEKNSSGNOBGTL-UHFFFAOYSA-N
XLogP2.55
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic 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-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
CID 117430629
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
CID 117355517
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
CID 117407129
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420
5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid
CID 84813620

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid (CID 117407125) is 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid is CSc1c(F)cc(C(N)CCC(=O)O)cc1F.
What is the InChIKey of 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
The InChIKey is PHEKNSSGNOBGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-17-11-7(12)4-6(5-8(11)13)9(14)2-3-10(15)16/h4-5,9H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid has a molecular weight of 261.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117407125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).