(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid

C13H13N3O4 — CID 104964409

IUPAC(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-7(17)11(13(19)20)16-12(18)8-2-3-9-10(6-8)15-5-4-14-9/h2-7,11,17H,1H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1
InChIKeyRXLNSOFOASZYDT-HQJQHLMTSA-N
MW275.26 g/mol
LogP0.19
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid (PubChem CID 104964409) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
PubChem CID104964409
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-7(17)11(13(19)20)16-12(18)8-2-3-9-10(6-8)15-5-4-14-9/h2-7,11,17H,1H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1
InChIKeyRXLNSOFOASZYDT-HQJQHLMTSA-N
XLogP0.19
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
2-(quinoxaline-6-carbonylamino)pentanoic acid
CID 62849348
(2S,3R)-2-[[2-(dimethylamino)pyridine-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 93306101
2-[(6-bromopyridine-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 66465881
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
3-hydroxy-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 16784411
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid (CID 104964409) is (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid?
The InChIKey is RXLNSOFOASZYDT-HQJQHLMTSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7(17)11(13(19)20)16-12(18)8-2-3-9-10(6-8)15-5-4-14-9/h2-7,11,17H,1H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid is sourced from PubChem (CID 104964409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).