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

C11H13F2NO2S — CID 62197014

IUPAC2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H13F2NO2S/c12-8-2-1-7(9(13)5-8)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16)
InChIKeyAMKSOUGGPHJISJ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.00
Rot. Bonds6

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

2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 62197014) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
PubChem CID62197014
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H13F2NO2S/c12-8-2-1-7(9(13)5-8)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16)
InChIKeyAMKSOUGGPHJISJ-UHFFFAOYSA-N
XLogP2.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.00
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

(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid
CID 115241335
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
CID 170770426
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 60929875
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
CID 64769673
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 114345698
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
CID 79235793

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid (CID 62197014) is 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid is NC(CCSCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is AMKSOUGGPHJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c12-8-2-1-7(9(13)5-8)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16).
What are the key properties of 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid?
2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 261.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 62197014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).