2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C16H14N2O8 — CID 169407730

IUPAC2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(CC(=O)O)ccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C16H14N2O8/c1-26-8-4-6(5-9(19)20)2-3-7(8)10-11(15(22)23)13(17)18-14(21)12(10)16(24)25/h2-4H,5H2,1H3,(H,19,20)(H,22,23)(H,24,25)(H3,17,18,21)
InChIKeyWSMPUSVGXCAWJD-UHFFFAOYSA-N
MW362.29 g/mol
LogP0.66
Rot. Bonds6

About 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407730) has the molecular formula C16H14N2O8 and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407730
Molecular FormulaC16H14N2O8
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(CC(=O)O)ccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C16H14N2O8/c1-26-8-4-6(5-9(19)20)2-3-7(8)10-11(15(22)23)13(17)18-14(21)12(10)16(24)25/h2-4H,5H2,1H3,(H,19,20)(H,22,23)(H,24,25)(H3,17,18,21)
InChIKeyWSMPUSVGXCAWJD-UHFFFAOYSA-N
XLogP0.66
TPSA180.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-(5-chloro-2-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406915
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-(2-ethoxy-4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405540
2-amino-4-(2-methoxy-3,5-dimethylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406417
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873
2-amino-4-(3-methoxy-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405460
2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406712
2-amino-4-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407104
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407038

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407730) is 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(CC(=O)O)ccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WSMPUSVGXCAWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O8/c1-26-8-4-6(5-9(19)20)2-3-7(8)10-11(15(22)23)13(17)18-14(21)12(10)16(24)25/h2-4H,5H2,1H3,(H,19,20)(H,22,23)(H,24,25)(H3,17,18,21).
What are the key properties of 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 362.29 g/mol, XLogP of 0.66, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).