3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid

C15H18FNO3S2 — CID 166425168

IUPAC3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C1(c2ccccc2F)CC1
InChIInChI=1S/C15H18FNO3S2/c16-12-4-2-1-3-11(12)15(6-7-15)14(20)17-8-10-22-21-9-5-13(18)19/h1-4H,5-10H2,(H,17,20)(H,18,19)
InChIKeyBDMHQFKBOUUTLP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.83
Rot. Bonds9

About 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166425168) has the molecular formula C15H18FNO3S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166425168
Molecular FormulaC15H18FNO3S2
Molecular Weight343.45 g/mol
Exact Mass343.07
IUPAC Name3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C1(c2ccccc2F)CC1
InChIInChI=1S/C15H18FNO3S2/c16-12-4-2-1-3-11(12)15(6-7-15)14(20)17-8-10-22-21-9-5-13(18)19/h1-4H,5-10H2,(H,17,20)(H,18,19)
InChIKeyBDMHQFKBOUUTLP-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166422320
1-(2-fluorophenyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
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3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
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1-(2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)cyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166425168) is 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)C1(c2ccccc2F)CC1.
What is the InChIKey of 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is BDMHQFKBOUUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S2/c16-12-4-2-1-3-11(12)15(6-7-15)14(20)17-8-10-22-21-9-5-13(18)19/h1-4H,5-10H2,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 343.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166425168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).