3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C14H12F4N2O6 — CID 145307735

IUPAC3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=CNCC(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H12F4N2O6/c15-6-1-7(16)13(18)14(12(6)17)26-4-9(22)8(2-11(24)25)20-10(23)3-19-5-21/h1,5,8H,2-4H2,(H,19,21)(H,20,23)(H,24,25)
InChIKeyTZFKMBYJTBFIRC-UHFFFAOYSA-N
MW380.25 g/mol
LogP-0.10
Rot. Bonds10

About 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 145307735) has the molecular formula C14H12F4N2O6 and a molecular weight of 380.25 g/mol. Its IUPAC name is 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID145307735
Molecular FormulaC14H12F4N2O6
Molecular Weight380.25 g/mol
Exact Mass380.06
IUPAC Name3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=CNCC(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H12F4N2O6/c15-6-1-7(16)13(18)14(12(6)17)26-4-9(22)8(2-11(24)25)20-10(23)3-19-5-21/h1,5,8H,2-4H2,(H,19,21)(H,20,23)(H,24,25)
InChIKeyTZFKMBYJTBFIRC-UHFFFAOYSA-N
XLogP-0.10
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 126729077
N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide
CID 138480237
3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722111
3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480153
(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480333
(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123811
(3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 157266240
3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 139493358
(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480242
3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722121
3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145399512

Frequently Asked Questions

What is the IUPAC name of 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 145307735) is 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=CNCC(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is TZFKMBYJTBFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O6/c15-6-1-7(16)13(18)14(12(6)17)26-4-9(22)8(2-11(24)25)20-10(23)3-19-5-21/h1,5,8H,2-4H2,(H,19,21)(H,20,23)(H,24,25).
What are the key properties of 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 380.25 g/mol, XLogP of -0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 145307735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).