3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid

C13H18ClN3O3 — CID 107371683

IUPAC3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C13H18ClN3O3/c1-13(2,3)5-8(4-11(18)19)17-12(20)9-6-16-10(14)7-15-9/h6-8H,4-5H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKQTGVBKKUOONSD-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.14
Rot. Bonds5

About 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid

3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid (PubChem CID 107371683) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid
PubChem CID107371683
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C13H18ClN3O3/c1-13(2,3)5-8(4-11(18)19)17-12(20)9-6-16-10(14)7-15-9/h6-8H,4-5H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKQTGVBKKUOONSD-UHFFFAOYSA-N
XLogP2.14
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 107971710
5-chloro-N-(1-hydroxypentan-3-yl)pyrazine-2-carboxamide
CID 107258073
2-[(5-chloropyrazine-2-carbonyl)amino]propanoic acid
CID 107371387
5-chloro-N-[(2S)-1-hydroxypropan-2-yl]pyrazine-2-carboxamide
CID 107258262
5-chloro-N-(1-hydroxyhexan-2-yl)pyrazine-2-carboxamide
CID 122604026
5-chloro-N-(1-cyanobutan-2-yl)pyrazine-2-carboxamide
CID 107258454
(2S)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoic acid
CID 107371470
2-[(5-chloropyrazine-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 107371398
5-chloro-N-(2,2,3-trimethylbutyl)pyrazine-2-carboxamide
CID 107258493
5-chloro-N-[4-(dimethylamino)butan-2-yl]pyrazine-2-carboxamide
CID 107257919
5-chloro-N-(4-methylsulfanylbutan-2-yl)pyrazine-2-carboxamide
CID 107257777
tert-butyl (2R)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoate
CID 107258038

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid (CID 107371683) is 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)NC(=O)c1cnc(Cl)cn1.
What is the InChIKey of 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
The InChIKey is KQTGVBKKUOONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-13(2,3)5-8(4-11(18)19)17-12(20)9-6-16-10(14)7-15-9/h6-8H,4-5H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid has a molecular weight of 299.76 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 107371683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).