2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid

C24H41FN2O2S — CID 58167605

IUPAC2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCSCC(Nc1cc(F)ccn1)C(=O)O
InChIInChI=1S/C24H41FN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-20-22(24(28)29)27-23-19-21(25)16-17-26-23/h16-17,19,22H,2-15,18,20H2,1H3,(H,26,27)(H,28,29)
InChIKeyAVFDDACYRDFANL-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.30
Rot. Bonds20

About 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid

2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid (PubChem CID 58167605) has the molecular formula C24H41FN2O2S and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid
PubChem CID58167605
Molecular FormulaC24H41FN2O2S
Molecular Weight440.67 g/mol
Exact Mass440.29
IUPAC Name2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCSCC(Nc1cc(F)ccn1)C(=O)O
InChIInChI=1S/C24H41FN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-20-22(24(28)29)27-23-19-21(25)16-17-26-23/h16-17,19,22H,2-15,18,20H2,1H3,(H,26,27)(H,28,29)
InChIKeyAVFDDACYRDFANL-UHFFFAOYSA-N
XLogP7.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid?
The IUPAC name of 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid (CID 58167605) is 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid?
The canonical SMILES for 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid is CCCCCCCCCCCCCCCCSCC(Nc1cc(F)ccn1)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid?
The InChIKey is AVFDDACYRDFANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-20-22(24(28)29)27-23-19-21(25)16-17-26-23/h16-17,19,22H,2-15,18,20H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid?
2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid has a molecular weight of 440.67 g/mol, XLogP of 7.30, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-pyridinyl)amino]-3-hexadecylsulfanylpropanoic acid is sourced from PubChem (CID 58167605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).