3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid

C12H14FNO3S — CID 43092403

IUPAC3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c13-10-3-1-9(2-4-10)7-18-8-11(15)14-6-5-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyFJCYROCAXLOTLQ-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.65
Rot. Bonds7

About 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid

3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 43092403) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID43092403
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c13-10-3-1-9(2-4-10)7-18-8-11(15)14-6-5-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyFJCYROCAXLOTLQ-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62043499
5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 104681646
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxypentyl)acetamide
CID 107299863
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 81063431
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid (CID 43092403) is 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is FJCYROCAXLOTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-10-3-1-9(2-4-10)7-18-8-11(15)14-6-5-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 43092403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).