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

C15H20FNO5 — CID 70675127

IUPAC2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
SMILESNC(CC(Cc1ccc(OCCC[18F])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20FNO5/c16-6-1-7-22-12-4-2-10(3-5-12)8-11(14(18)19)9-13(17)15(20)21/h2-5,11,13H,1,6-9,17H2,(H,18,19)(H,20,21)/i16-1
InChIKeyVEPCBBRJGDIEOH-GKTGUEEDSA-N
MW312.33 g/mol
LogP1.47
Rot. Bonds10

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

2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid (PubChem CID 70675127) has the molecular formula C15H20FNO5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
PubChem CID70675127
Molecular FormulaC15H20FNO5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
SMILESNC(CC(Cc1ccc(OCCC[18F])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20FNO5/c16-6-1-7-22-12-4-2-10(3-5-12)8-11(14(18)19)9-13(17)15(20)21/h2-5,11,13H,1,6-9,17H2,(H,18,19)(H,20,21)/i16-1
InChIKeyVEPCBBRJGDIEOH-GKTGUEEDSA-N
XLogP1.47
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
CID 70941230
(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
CID 88967264
CID 88967264
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
CID 118182183
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
1-[4-(3-fluoropropoxy)phenyl]propan-2-ol
CID 115495812

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid?
The IUPAC name of 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid (CID 70675127) is 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid?
The canonical SMILES for 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid is NC(CC(Cc1ccc(OCCC[18F])cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid?
The InChIKey is VEPCBBRJGDIEOH-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H20FNO5/c16-6-1-7-22-12-4-2-10(3-5-12)8-11(14(18)19)9-13(17)15(20)21/h2-5,11,13H,1,6-9,17H2,(H,18,19)(H,20,21)/i16-1.
What are the key properties of 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid?
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid has a molecular weight of 312.33 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid is sourced from PubChem (CID 70675127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).