5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid

C13H13F4NO4 — CID 155090138

IUPAC5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
SMILESNC(CCCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H13F4NO4/c14-6-4-7(15)12(17)13(11(6)16)22-5-9(19)8(18)2-1-3-10(20)21/h4,8H,1-3,5,18H2,(H,20,21)
InChIKeyHAXGPEVVJDGTTC-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.77
Rot. Bonds8

About 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid

5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid (PubChem CID 155090138) has the molecular formula C13H13F4NO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid.

Molecular Properties

Compound Name5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
PubChem CID155090138
Molecular FormulaC13H13F4NO4
Molecular Weight323.24 g/mol
Exact Mass323.08
IUPAC Name5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
SMILESNC(CCCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H13F4NO4/c14-6-4-7(15)12(17)13(11(6)16)22-5-9(19)8(18)2-1-3-10(20)21/h4,8H,1-3,5,18H2,(H,20,21)
InChIKeyHAXGPEVVJDGTTC-UHFFFAOYSA-N
XLogP1.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103288808
(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
CID 155090189
2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2544338
2-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 22134602
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one
CID 175537606
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 175537684
(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
CID 155090091
2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
CID 170381930
N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide
CID 138480237
3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145307735
(5R)-5-amino-5-(2,4,6-trifluorophenyl)pentanoic acid
CID 28931216
4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
CID 142460459

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
The IUPAC name of 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid (CID 155090138) is 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid.
What is the SMILES notation for 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
The canonical SMILES for 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid is NC(CCCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
The InChIKey is HAXGPEVVJDGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO4/c14-6-4-7(15)12(17)13(11(6)16)22-5-9(19)8(18)2-1-3-10(20)21/h4,8H,1-3,5,18H2,(H,20,21).
What are the key properties of 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid has a molecular weight of 323.24 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid is sourced from PubChem (CID 155090138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).