(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid

C6H12FNO4 — CID 52938621

IUPAC(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid
SMILESN[C@@H](CCC([18F])C(O)O)C(=O)O
InChIInChI=1S/C6H12FNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-5,9-10H,1-2,8H2,(H,11,12)/t3?,4-/m0/s1/i7-1
InChIKeyGIMCKJUGHSVMPV-AETPFIEOSA-N
MW180.17 g/mol
LogP-1.17
Rot. Bonds5

About (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid

(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid (PubChem CID 52938621) has the molecular formula C6H12FNO4 and a molecular weight of 180.17 g/mol. Its IUPAC name is (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid
PubChem CID52938621
Molecular FormulaC6H12FNO4
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid
SMILESN[C@@H](CCC([18F])C(O)O)C(=O)O
InChIInChI=1S/C6H12FNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-5,9-10H,1-2,8H2,(H,11,12)/t3?,4-/m0/s1/i7-1
InChIKeyGIMCKJUGHSVMPV-AETPFIEOSA-N
XLogP-1.17
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S,5R)-2,5-diamino-6-fluorohexanoic acid
CID 89056683
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
2-amino-5-(18F)fluorooctanedioic acid
CID 89447645
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
2,6-diamino-5-hydroxyhexanoic acid;hydrochloride
CID 2724399
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2,4-diaminobutanoic acid
CID 158725018
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid?
The IUPAC name of (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid (CID 52938621) is (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid is N[C@@H](CCC([18F])C(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid?
The InChIKey is GIMCKJUGHSVMPV-AETPFIEOSA-N. The full InChI is InChI=1S/C6H12FNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-5,9-10H,1-2,8H2,(H,11,12)/t3?,4-/m0/s1/i7-1.
What are the key properties of (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid?
(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid has a molecular weight of 180.17 g/mol, XLogP of -1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid is sourced from PubChem (CID 52938621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).