5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid

C18H24FN3O6 — CID 11749857

IUPAC5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
SMILESCCC(=O)Nc1cccn([C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C)c1=O
InChIInChI=1S/C18H24FN3O6/c1-4-14(24)20-11-6-5-7-22(18(11)28)16(10(2)3)17(27)21-12(8-15(25)26)13(23)9-19/h5-7,10,12,16H,4,8-9H2,1-3H3,(H,20,24)(H,21,27)(H,25,26)/t12?,16-/m0/s1
InChIKeyBGWIAMMTMCFSOZ-INSVYWFGSA-N
MW397.40 g/mol
LogP0.89
Rot. Bonds10

About 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid (PubChem CID 11749857) has the molecular formula C18H24FN3O6 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
PubChem CID11749857
Molecular FormulaC18H24FN3O6
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
SMILESCCC(=O)Nc1cccn([C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C)c1=O
InChIInChI=1S/C18H24FN3O6/c1-4-14(24)20-11-6-5-7-22(18(11)28)16(10(2)3)17(27)21-12(8-15(25)26)13(23)9-19/h5-7,10,12,16H,4,8-9H2,1-3H3,(H,20,24)(H,21,27)(H,25,26)/t12?,16-/m0/s1
InChIKeyBGWIAMMTMCFSOZ-INSVYWFGSA-N
XLogP0.89
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87922135
(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
CID 87115229
(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115188
3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11583861
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759071
(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 42602170
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87113494
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759280

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid (CID 11749857) is 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid is CCC(=O)Nc1cccn([C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C)c1=O.
What is the InChIKey of 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is BGWIAMMTMCFSOZ-INSVYWFGSA-N. The full InChI is InChI=1S/C18H24FN3O6/c1-4-14(24)20-11-6-5-7-22(18(11)28)16(10(2)3)17(27)21-12(8-15(25)26)13(23)9-19/h5-7,10,12,16H,4,8-9H2,1-3H3,(H,20,24)(H,21,27)(H,25,26)/t12?,16-/m0/s1.
What are the key properties of 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 397.40 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 11749857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).