3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid

C12H17N3O4 — CID 60825752

IUPAC3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)15(5-4-10(17)18)11(19)8-6-14-9(16)7-13-8/h6-7H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyYWLOTMJZERXJJV-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.49
Rot. Bonds4

About 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid

3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid (PubChem CID 60825752) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
PubChem CID60825752
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)15(5-4-10(17)18)11(19)8-6-14-9(16)7-13-8/h6-7H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyYWLOTMJZERXJJV-UHFFFAOYSA-N
XLogP0.49
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 28789464
(2R)-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 28789556
(2S)-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 28789558
4-[methyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43151790
2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 43211062
3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43361018
3-[4-(6-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 43522085
methyl 3-[ethyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoate
CID 54898781
2-[butan-2-yl-(6-oxo-1H-pyrazine-3-carbonyl)amino]acetic acid
CID 54925454
3-[(6-oxo-1H-pyrazine-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926326
methyl 3-[methyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoate
CID 54997572
2-methyl-3-[methyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid
CID 55007879

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid (CID 60825752) is 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1c[nH]c(=O)cn1.
What is the InChIKey of 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid?
The InChIKey is YWLOTMJZERXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)15(5-4-10(17)18)11(19)8-6-14-9(16)7-13-8/h6-7H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid?
3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60825752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).