1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid

C15H13NO5 — CID 110087818

IUPAC1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C15H13NO5/c17-13-7-6-11(14(18)19)9-16(13)12(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyDGDLSSLERMDSIN-LBPRGKRZSA-N
MW287.27 g/mol
LogP1.41
Rot. Bonds5

About 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid

1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 110087818) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID110087818
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C15H13NO5/c17-13-7-6-11(14(18)19)9-16(13)12(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyDGDLSSLERMDSIN-LBPRGKRZSA-N
XLogP1.41
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(E)-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
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2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
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(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
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2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
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(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid (CID 110087818) is 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is DGDLSSLERMDSIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13NO5/c17-13-7-6-11(14(18)19)9-16(13)12(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid?
1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 110087818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).