4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid

C13H21N3O3 — CID 62938567

IUPAC4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid
SMILESCC(C)n1ccnc(NC(C)(C)CCC(=O)O)c1=O
InChIInChI=1S/C13H21N3O3/c1-9(2)16-8-7-14-11(12(16)19)15-13(3,4)6-5-10(17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyCVDDGPXKCNFHSD-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.88
Rot. Bonds6

About 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid

4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid (PubChem CID 62938567) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid
PubChem CID62938567
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid
SMILESCC(C)n1ccnc(NC(C)(C)CCC(=O)O)c1=O
InChIInChI=1S/C13H21N3O3/c1-9(2)16-8-7-14-11(12(16)19)15-13(3,4)6-5-10(17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyCVDDGPXKCNFHSD-UHFFFAOYSA-N
XLogP1.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid (CID 62938567) is 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid is CC(C)n1ccnc(NC(C)(C)CCC(=O)O)c1=O.
What is the InChIKey of 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid?
The InChIKey is CVDDGPXKCNFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)16-8-7-14-11(12(16)19)15-13(3,4)6-5-10(17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H,17,18).
What are the key properties of 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid?
4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 62938567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).