2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid

C15H20FNO4 — CID 70675128

IUPAC2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
SMILESNC(CC(Cc1ccc(CCC[18F])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20FNO4/c16-7-1-2-10-3-5-11(6-4-10)8-12(14(18)19)9-13(17)15(20)21/h3-6,12-13H,1-2,7-9,17H2,(H,18,19)(H,20,21)/i16-1
InChIKeyCQUUJKMPEXNPCM-GKTGUEEDSA-N
MW296.33 g/mol
LogP1.63
Rot. Bonds9

About 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid

2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid (PubChem CID 70675128) has the molecular formula C15H20FNO4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
PubChem CID70675128
Molecular FormulaC15H20FNO4
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
SMILESNC(CC(Cc1ccc(CCC[18F])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20FNO4/c16-7-1-2-10-3-5-11(6-4-10)8-12(14(18)19)9-13(17)15(20)21/h3-6,12-13H,1-2,7-9,17H2,(H,18,19)(H,20,21)/i16-1
InChIKeyCQUUJKMPEXNPCM-GKTGUEEDSA-N
XLogP1.63
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
(2S,4R)-2-amino-4-(3-fluoropropyl)pentanedioic acid
CID 88947507
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
CID 70941230
(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid
CID 70957055
2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
CID 166744676
(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 67898823
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid?
The IUPAC name of 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid (CID 70675128) is 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid?
The canonical SMILES for 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid is NC(CC(Cc1ccc(CCC[18F])cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid?
The InChIKey is CQUUJKMPEXNPCM-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H20FNO4/c16-7-1-2-10-3-5-11(6-4-10)8-12(14(18)19)9-13(17)15(20)21/h3-6,12-13H,1-2,7-9,17H2,(H,18,19)(H,20,21)/i16-1.
What are the key properties of 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid?
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid has a molecular weight of 296.33 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid is sourced from PubChem (CID 70675128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).