(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid

C13H12N4O4 — CID 63714065

IUPAC(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)O
InChIInChI=1S/C13H12N4O4/c14-11(18)6-10(13(20)21)17-12(19)7-1-2-8-9(5-7)16-4-3-15-8/h1-5,10H,6H2,(H2,14,18)(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyUBGTUSOJUCMSDM-JTQLQIEISA-N
MW288.26 g/mol
LogP-0.31
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid (PubChem CID 63714065) 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-6-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
PubChem CID63714065
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)O
InChIInChI=1S/C13H12N4O4/c14-11(18)6-10(13(20)21)17-12(19)7-1-2-8-9(5-7)16-4-3-15-8/h1-5,10H,6H2,(H2,14,18)(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyUBGTUSOJUCMSDM-JTQLQIEISA-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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Related Compounds

2-(quinoxaline-6-carbonylamino)pentanoic acid
CID 62849348
N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
CID 55126981
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2S)-2-(quinoline-6-carbonylamino)butanediamide
CID 70062244
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid (CID 63714065) is (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid is NC(=O)C[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid?
The InChIKey is UBGTUSOJUCMSDM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N4O4/c14-11(18)6-10(13(20)21)17-12(19)7-1-2-8-9(5-7)16-4-3-15-8/h1-5,10H,6H2,(H2,14,18)(H,17,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(quinoxaline-6-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-6-carbonylamino)butanoic acid is sourced from PubChem (CID 63714065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).