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

C18H19F4IN2O6 — CID 126729077

IUPAC3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)C(NC(=O)CI)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H19F4IN2O6/c1-7(2)16(25-12(27)5-23)18(30)24-10(4-13(28)29)11(26)6-31-17-14(21)8(19)3-9(20)15(17)22/h3,7,10,16H,4-6H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)
InChIKeyYNCXSYRZJUQULX-UHFFFAOYSA-N
MW562.25 g/mol
LogP1.73
Rot. Bonds11

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

3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 126729077) has the molecular formula C18H19F4IN2O6 and a molecular weight of 562.25 g/mol. Its IUPAC name is 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID126729077
Molecular FormulaC18H19F4IN2O6
Molecular Weight562.25 g/mol
Exact Mass562.02
IUPAC Name3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)C(NC(=O)CI)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H19F4IN2O6/c1-7(2)16(25-12(27)5-23)18(30)24-10(4-13(28)29)11(26)6-31-17-14(21)8(19)3-9(20)15(17)22/h3,7,10,16H,4-6H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)
InChIKeyYNCXSYRZJUQULX-UHFFFAOYSA-N
XLogP1.73
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.25
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145307741
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 134147503
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2,3,5,6-tetrachloroanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 10078266
3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 88562465
methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 126729026
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 10232587
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid
CID 46905370
3-[(2-formamidoacetyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145307735
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
CID 142122469
(3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 157266240
(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166806866

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 126729077) is 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)C(NC(=O)CI)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is YNCXSYRZJUQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4IN2O6/c1-7(2)16(25-12(27)5-23)18(30)24-10(4-13(28)29)11(26)6-31-17-14(21)8(19)3-9(20)15(17)22/h3,7,10,16H,4-6H2,1-2H3,(H,24,30)(H,25,27)(H,28,29).
What are the key properties of 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 562.25 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 126729077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).