4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid

C16H16N2O7 — CID 118177074

IUPAC4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C16H16N2O7/c19-11-5-6-18(8-9-1-3-10(4-2-9)16(24)25)15(23)13(11)14(22)17-7-12(20)21/h1-4,19H,5-8H2,(H,17,22)(H,20,21)(H,24,25)
InChIKeyPPQNQYCEABCJKW-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.13
Rot. Bonds6

About 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid

4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid (PubChem CID 118177074) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
PubChem CID118177074
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C16H16N2O7/c19-11-5-6-18(8-9-1-3-10(4-2-9)16(24)25)15(23)13(11)14(22)17-7-12(20)21/h1-4,19H,5-8H2,(H,17,22)(H,20,21)(H,24,25)
InChIKeyPPQNQYCEABCJKW-UHFFFAOYSA-N
XLogP0.13
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(4-ethylphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176826
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-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
2-[[1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177078
2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176816
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177025
2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73052861
2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113152
2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177558
2-[[4-hydroxy-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176825
2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176917

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid (CID 118177074) is 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid?
The InChIKey is PPQNQYCEABCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c19-11-5-6-18(8-9-1-3-10(4-2-9)16(24)25)15(23)13(11)14(22)17-7-12(20)21/h1-4,19H,5-8H2,(H,17,22)(H,20,21)(H,24,25).
What are the key properties of 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid?
4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid has a molecular weight of 348.31 g/mol, XLogP of 0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118177074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).