2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid

C19H20ClN3O8 — CID 58238167

IUPAC2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid
SMILESCOCCNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H20ClN3O8/c1-31-7-6-21-16(27)13-15(26)14(17(28)22-8-12(24)25)19(30)23(18(13)29)9-10-4-2-3-5-11(10)20/h2-5,26,30H,6-9H2,1H3,(H,21,27)(H,22,28)(H,24,25)
InChIKeyBVFGOUAVHDASMB-UHFFFAOYSA-N
MW453.84 g/mol
LogP0.15
Rot. Bonds9

About 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid

2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid (PubChem CID 58238167) has the molecular formula C19H20ClN3O8 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid
PubChem CID58238167
Molecular FormulaC19H20ClN3O8
Molecular Weight453.84 g/mol
Exact Mass453.09
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid
SMILESCOCCNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H20ClN3O8/c1-31-7-6-21-16(27)13-15(26)14(17(28)22-8-12(24)25)19(30)23(18(13)29)9-10-4-2-3-5-11(10)20/h2-5,26,30H,6-9H2,1H3,(H,21,27)(H,22,28)(H,24,25)
InChIKeyBVFGOUAVHDASMB-UHFFFAOYSA-N
XLogP0.15
TPSA167.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid (CID 58238167) is 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid is COCCNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid?
The InChIKey is BVFGOUAVHDASMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O8/c1-31-7-6-21-16(27)13-15(26)14(17(28)22-8-12(24)25)19(30)23(18(13)29)9-10-4-2-3-5-11(10)20/h2-5,26,30H,6-9H2,1H3,(H,21,27)(H,22,28)(H,24,25).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid has a molecular weight of 453.84 g/mol, XLogP of 0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58238167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).