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

C15H20FNO3S — CID 62043499

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-15(2,8-7-14(19)20)17-13(18)10-21-9-11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySRNIZRBIKDGTQS-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.82
Rot. Bonds8

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

4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 62043499) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID62043499
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-15(2,8-7-14(19)20)17-13(18)10-21-9-11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySRNIZRBIKDGTQS-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550
3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 43092403
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886
4-[3-[(4-fluorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357551
4-[4-[(4-fluorobenzoyl)amino]butanoylamino]-4-methylpentanoic acid
CID 119204694
4-methyl-4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pentanoic acid
CID 119204226
4-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62050050
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 81063431
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid (CID 62043499) is 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is SRNIZRBIKDGTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,8-7-14(19)20)17-13(18)10-21-9-11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 313.39 g/mol, XLogP of 2.82, 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]-4-methylpentanoic acid is sourced from PubChem (CID 62043499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).