4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid

C17H14N2O6 — CID 5288878

IUPAC4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyJNRAPROKLOUIRA-AWEZNQCLSA-N
MW342.31 g/mol
LogP1.22
Rot. Bonds7

About 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid

4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid (PubChem CID 5288878) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
PubChem CID5288878
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyJNRAPROKLOUIRA-AWEZNQCLSA-N
XLogP1.22
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid (CID 5288878) is 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid is O=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The InChIKey is JNRAPROKLOUIRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1.
What are the key properties of 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid has a molecular weight of 342.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 5288878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).