4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid

C8H11N3O3 — CID 1133450

IUPAC4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid
SMILESCn1cncc1NC(=O)CCC(=O)O
InChIInChI=1S/C8H11N3O3/c1-11-5-9-4-6(11)10-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,10,12)(H,13,14)
InChIKeyLYBKDSMQLCPACL-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.22
Rot. Bonds4

About 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid

4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid (PubChem CID 1133450) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid
PubChem CID1133450
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid
SMILESCn1cncc1NC(=O)CCC(=O)O
InChIInChI=1S/C8H11N3O3/c1-11-5-9-4-6(11)10-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,10,12)(H,13,14)
InChIKeyLYBKDSMQLCPACL-UHFFFAOYSA-N
XLogP0.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid (CID 1133450) is 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid is Cn1cncc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is LYBKDSMQLCPACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-11-5-9-4-6(11)10-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid?
4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 1133450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).