(3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid

C10H10N2O4 — CID 23645257

IUPAC(3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccccn1
InChIInChI=1S/C10H10N2O4/c13-6-7(5-9(14)15)12-10(16)8-3-1-2-4-11-8/h1-4,6-7H,5H2,(H,12,16)(H,14,15)/t7-/m0/s1
InChIKeyODTNSYRWBQGPRL-ZETCQYMHSA-N
MW222.20 g/mol
LogP-0.15
Rot. Bonds5

About (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid

(3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid (PubChem CID 23645257) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid
PubChem CID23645257
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name(3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccccn1
InChIInChI=1S/C10H10N2O4/c13-6-7(5-9(14)15)12-10(16)8-3-1-2-4-11-8/h1-4,6-7H,5H2,(H,12,16)(H,14,15)/t7-/m0/s1
InChIKeyODTNSYRWBQGPRL-ZETCQYMHSA-N
XLogP-0.15
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid?
The IUPAC name of (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid (CID 23645257) is (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid is O=C[C@H](CC(=O)O)NC(=O)c1ccccn1.
What is the InChIKey of (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid?
The InChIKey is ODTNSYRWBQGPRL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-6-7(5-9(14)15)12-10(16)8-3-1-2-4-11-8/h1-4,6-7H,5H2,(H,12,16)(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid?
(3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid has a molecular weight of 222.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-(pyridine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 23645257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).