5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid

C12H17N3O4 — CID 82017322

IUPAC5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid
SMILESCOC(=O)c1cncc(NCC(C)CCC(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-8(3-4-11(16)17)5-14-10-7-13-6-9(15-10)12(18)19-2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKZRSVKQOJDYVQH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.18
Rot. Bonds7

About 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid

5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid (PubChem CID 82017322) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid
PubChem CID82017322
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid
SMILESCOC(=O)c1cncc(NCC(C)CCC(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-8(3-4-11(16)17)5-14-10-7-13-6-9(15-10)12(18)19-2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKZRSVKQOJDYVQH-UHFFFAOYSA-N
XLogP1.18
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid (CID 82017322) is 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid is COC(=O)c1cncc(NCC(C)CCC(=O)O)n1.
What is the InChIKey of 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is KZRSVKQOJDYVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(3-4-11(16)17)5-14-10-7-13-6-9(15-10)12(18)19-2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid?
5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxycarbonylpyrazin-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82017322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).