3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid

C18H21N3O3 — CID 119210009

IUPAC3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2cnccn2)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2,3)13-6-4-12(5-7-13)14(10-16(22)23)21-17(24)15-11-19-8-9-20-15/h4-9,11,14H,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeySHJADJDGVQDNEZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.72
Rot. Bonds5

About 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid

3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid (PubChem CID 119210009) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
PubChem CID119210009
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2cnccn2)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2,3)13-6-4-12(5-7-13)14(10-16(22)23)21-17(24)15-11-19-8-9-20-15/h4-9,11,14H,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeySHJADJDGVQDNEZ-UHFFFAOYSA-N
XLogP2.72
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid (CID 119210009) is 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2cnccn2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
The InChIKey is SHJADJDGVQDNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,3)13-6-4-12(5-7-13)14(10-16(22)23)21-17(24)15-11-19-8-9-20-15/h4-9,11,14H,10H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 119210009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).