2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid

C14H18FN3O5S — CID 121296871

IUPAC2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCSCc1cccnc1[18F])C(=O)O
InChIInChI=1S/C14H18FN3O5S/c15-12-9(2-1-5-16-12)8-24-7-6-17-14(23)18-10(13(21)22)3-4-11(19)20/h1-2,5,10H,3-4,6-8H2,(H,19,20)(H,21,22)(H2,17,18,23)/i15-1
InChIKeyFUUVUTYTLYTIRZ-HUYCHCPVSA-N
MW358.38 g/mol
LogP1.07
Rot. Bonds10

About 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid

2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid (PubChem CID 121296871) has the molecular formula C14H18FN3O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid
PubChem CID121296871
Molecular FormulaC14H18FN3O5S
Molecular Weight358.38 g/mol
Exact Mass358.10
IUPAC Name2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCSCc1cccnc1[18F])C(=O)O
InChIInChI=1S/C14H18FN3O5S/c15-12-9(2-1-5-16-12)8-24-7-6-17-14(23)18-10(13(21)22)3-4-11(19)20/h1-2,5,10H,3-4,6-8H2,(H,19,20)(H,21,22)(H2,17,18,23)/i15-1
InChIKeyFUUVUTYTLYTIRZ-HUYCHCPVSA-N
XLogP1.07
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid (CID 121296871) is 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NCCSCc1cccnc1[18F])C(=O)O.
What is the InChIKey of 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid?
The InChIKey is FUUVUTYTLYTIRZ-HUYCHCPVSA-N. The full InChI is InChI=1S/C14H18FN3O5S/c15-12-9(2-1-5-16-12)8-24-7-6-17-14(23)18-10(13(21)22)3-4-11(19)20/h1-2,5,10H,3-4,6-8H2,(H,19,20)(H,21,22)(H2,17,18,23)/i15-1.
What are the key properties of 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid?
2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid has a molecular weight of 358.38 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 121296871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).