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

C14H18FNO3S — CID 81063431

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CSCc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C14H18FNO3S/c1-10(6-14(18)19)7-16-13(17)9-20-8-11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeySNOSFIQEXSETFL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.29
Rot. Bonds8

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

4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 81063431) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID81063431
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CSCc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C14H18FNO3S/c1-10(6-14(18)19)7-16-13(17)9-20-8-11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeySNOSFIQEXSETFL-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 43092403
5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 104681646
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283509
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxypentyl)acetamide
CID 107299863
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 115219892
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24638684
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid (CID 81063431) is 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)CSCc1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is SNOSFIQEXSETFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-10(6-14(18)19)7-16-13(17)9-20-8-11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid?
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).