(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid

C13H12N4O4 — CID 15308528

IUPAC(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O
InChIInChI=1S/C13H12N4O4/c14-11(18)5-9(13(20)21)17-12(19)10-6-15-7-3-1-2-4-8(7)16-10/h1-4,6,9H,5H2,(H2,14,18)(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyJWZUYBLPOVMCHG-VIFPVBQESA-N
MW288.26 g/mol
LogP-0.31
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid (PubChem CID 15308528) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid
PubChem CID15308528
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O
InChIInChI=1S/C13H12N4O4/c14-11(18)5-9(13(20)21)17-12(19)10-6-15-7-3-1-2-4-8(7)16-10/h1-4,6,9H,5H2,(H2,14,18)(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyJWZUYBLPOVMCHG-VIFPVBQESA-N
XLogP-0.31
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]quinoxaline-2-carboxamide
CID 107356567
N-[(2S)-1-aminopropan-2-yl]quinoxaline-2-carboxamide
CID 120507243
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]quinoxaline-2-carboxamide
CID 107356568
4-amino-2-[(6-chloropyridine-2-carbonyl)amino]-4-oxobutanoic acid
CID 62238713
(2S)-2-amino-3-(quinoxaline-2-carbonylamino)propanoic acid
CID 67154498
4-amino-4-oxo-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 114908307
4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
CID 43522543
N-(4-hydroxy-3-methylbutan-2-yl)quinoxaline-2-carboxamide
CID 115734850
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065
N-[1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 4051543
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid (CID 15308528) is (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid is NC(=O)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid?
The InChIKey is JWZUYBLPOVMCHG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12N4O4/c14-11(18)5-9(13(20)21)17-12(19)10-6-15-7-3-1-2-4-8(7)16-10/h1-4,6,9H,5H2,(H2,14,18)(H,17,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid has a molecular weight of 288.26 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoic acid is sourced from PubChem (CID 15308528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).