(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid

C12H12N2O4 — CID 104876248

IUPAC(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
SMILESC[C@H](OCc1nc2ccccc2[nH]c1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(12(16)17)18-6-10-11(15)14-9-5-3-2-4-8(9)13-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyXQMAHIDBFNSSBJ-ZETCQYMHSA-N
MW248.24 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid

(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid (PubChem CID 104876248) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
PubChem CID104876248
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
SMILESC[C@H](OCc1nc2ccccc2[nH]c1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(12(16)17)18-6-10-11(15)14-9-5-3-2-4-8(9)13-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyXQMAHIDBFNSSBJ-ZETCQYMHSA-N
XLogP0.91
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
3-[(3,4-dichlorophenoxy)methyl]-1H-quinoxalin-2-one
CID 22642574
N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
N-[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 11709106
[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate
CID 13004252
methyl 2-[methyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetate
CID 62027268
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
CID 61011313
3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66229525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid?
The IUPAC name of (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid (CID 104876248) is (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid is C[C@H](OCc1nc2ccccc2[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid?
The InChIKey is XQMAHIDBFNSSBJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(12(16)17)18-6-10-11(15)14-9-5-3-2-4-8(9)13-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid?
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid is sourced from PubChem (CID 104876248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).