2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

C18H20F2N2O6 — CID 118176927

IUPAC2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
SMILESCC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H20F2N2O6/c1-18(2)7-12(23)14(15(26)21-8-13(24)25)16(27)22(18)9-10-3-5-11(6-4-10)28-17(19)20/h3-6,17,23H,7-9H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyUOPWUIQKOZMDFT-UHFFFAOYSA-N
MW398.36 g/mol
LogP1.81
Rot. Bonds7

About 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176927) has the molecular formula C18H20F2N2O6 and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
PubChem CID118176927
Molecular FormulaC18H20F2N2O6
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
SMILESCC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H20F2N2O6/c1-18(2)7-12(23)14(15(26)21-8-13(24)25)16(27)22(18)9-10-3-5-11(6-4-10)28-17(19)20/h3-6,17,23H,7-9H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyUOPWUIQKOZMDFT-UHFFFAOYSA-N
XLogP1.81
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
CID 118177011
2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176976
2-[[1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177078
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176904
2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177025
4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
CID 118177074
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176945
2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176898

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (CID 118176927) is 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is CC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The InChIKey is UOPWUIQKOZMDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O6/c1-18(2)7-12(23)14(15(26)21-8-13(24)25)16(27)22(18)9-10-3-5-11(6-4-10)28-17(19)20/h3-6,17,23H,7-9H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid has a molecular weight of 398.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).