3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid

C22H23F3N3O7P — CID 142972723

IUPAC3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid
SMILESCC(C)C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(P)c2F)c1=O
InChIInChI=1S/C22H23F3N3O7P/c1-10(2)21(33)27-12-4-3-5-28(22(12)34)8-16(30)26-13(7-17(31)32)14(29)9-35-20-18(24)11(23)6-15(36)19(20)25/h3-6,10,13H,7-9,36H2,1-2H3,(H,26,30)(H,27,33)(H,31,32)
InChIKeyGOXQWKHXFCBPAM-UHFFFAOYSA-N
MW529.41 g/mol
LogP0.97
Rot. Bonds11

About 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid

3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid (PubChem CID 142972723) has the molecular formula C22H23F3N3O7P and a molecular weight of 529.41 g/mol. Its IUPAC name is 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid
PubChem CID142972723
Molecular FormulaC22H23F3N3O7P
Molecular Weight529.41 g/mol
Exact Mass529.12
IUPAC Name3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid
SMILESCC(C)C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(P)c2F)c1=O
InChIInChI=1S/C22H23F3N3O7P/c1-10(2)21(33)27-12-4-3-5-28(22(12)34)8-16(30)26-13(7-17(31)32)14(29)9-35-20-18(24)11(23)6-15(36)19(20)25/h3-6,10,13H,7-9,36H2,1-2H3,(H,26,30)(H,27,33)(H,31,32)
InChIKeyGOXQWKHXFCBPAM-UHFFFAOYSA-N
XLogP0.97
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid?
The IUPAC name of 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid (CID 142972723) is 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid.
What is the SMILES notation for 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid?
The canonical SMILES for 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid is CC(C)C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(P)c2F)c1=O.
What is the InChIKey of 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid?
The InChIKey is GOXQWKHXFCBPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N3O7P/c1-10(2)21(33)27-12-4-3-5-28(22(12)34)8-16(30)26-13(7-17(31)32)14(29)9-35-20-18(24)11(23)6-15(36)19(20)25/h3-6,10,13H,7-9,36H2,1-2H3,(H,26,30)(H,27,33)(H,31,32).
What are the key properties of 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid?
3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid has a molecular weight of 529.41 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid is sourced from PubChem (CID 142972723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).