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

C15H17N3O3 — CID 94881678

IUPAC(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccc2nccnc2c1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-15(2,3)12(14(20)21)18-13(19)9-4-5-10-11(8-9)17-7-6-16-10/h4-8,12H,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyAXSUKPZKSIVZPF-LBPRGKRZSA-N
MW287.32 g/mol
LogP1.86
Rot. Bonds3

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

(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid (PubChem CID 94881678) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
PubChem CID94881678
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccc2nccnc2c1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-15(2,3)12(14(20)21)18-13(19)9-4-5-10-11(8-9)17-7-6-16-10/h4-8,12H,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyAXSUKPZKSIVZPF-LBPRGKRZSA-N
XLogP1.86
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
2-(quinoxaline-6-carbonylamino)pentanoic acid
CID 62849348
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid (CID 94881678) is (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid is CC(C)(C)[C@@H](NC(=O)c1ccc2nccnc2c1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid?
The InChIKey is AXSUKPZKSIVZPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,3)12(14(20)21)18-13(19)9-4-5-10-11(8-9)17-7-6-16-10/h4-8,12H,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid is sourced from PubChem (CID 94881678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).