2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid

C12H15F2NO2S — CID 170770426

IUPAC2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
SMILESNC(CCSCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H15F2NO2S/c13-9-2-1-8(7-10(9)14)3-5-18-6-4-11(15)12(16)17/h1-2,7,11H,3-6,15H2,(H,16,17)
InChIKeyHYHZRVRIGMDHSI-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.04
Rot. Bonds7

About 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid

2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid (PubChem CID 170770426) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
PubChem CID170770426
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
SMILESNC(CCSCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H15F2NO2S/c13-9-2-1-8(7-10(9)14)3-5-18-6-4-11(15)12(16)17/h1-2,7,11H,3-6,15H2,(H,16,17)
InChIKeyHYHZRVRIGMDHSI-UHFFFAOYSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
4-(3,4-difluorophenyl)-2,2-difluorobutanoic acid
CID 116839749
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
2-amino-5-(4-ethoxy-3-fluorophenyl)pentanoic acid
CID 115005524
2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
CID 170770577

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid (CID 170770426) is 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid is NC(CCSCCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid?
The InChIKey is HYHZRVRIGMDHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-9-2-1-8(7-10(9)14)3-5-18-6-4-11(15)12(16)17/h1-2,7,11H,3-6,15H2,(H,16,17).
What are the key properties of 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid?
2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid has a molecular weight of 275.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 170770426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).