5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid

C15H20FNO3S — CID 104681646

IUPAC5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)CSCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-11(15(19)20)3-2-8-17-14(18)10-21-9-12-4-6-13(16)7-5-12/h4-7,11H,2-3,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIQXSZVACXPZFTI-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.68
Rot. Bonds9

About 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid

5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid (PubChem CID 104681646) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
PubChem CID104681646
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)CSCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-11(15(19)20)3-2-8-17-14(18)10-21-9-12-4-6-13(16)7-5-12/h4-7,11H,2-3,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIQXSZVACXPZFTI-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid (CID 104681646) is 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)CSCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
The InChIKey is IQXSZVACXPZFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-11(15(19)20)3-2-8-17-14(18)10-21-9-12-4-6-13(16)7-5-12/h4-7,11H,2-3,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid has a molecular weight of 313.39 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104681646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).