3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid

C8H13N3O2 — CID 66117786

IUPAC3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCNC(CC(=O)O)c1cncn1C
InChIInChI=1S/C8H13N3O2/c1-9-6(3-8(12)13)7-4-10-5-11(7)2/h4-6,9H,3H2,1-2H3,(H,12,13)
InChIKeyKCQIYLRWBOEVRI-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.16
Rot. Bonds4

About 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid

3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 66117786) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID66117786
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCNC(CC(=O)O)c1cncn1C
InChIInChI=1S/C8H13N3O2/c1-9-6(3-8(12)13)7-4-10-5-11(7)2/h4-6,9H,3H2,1-2H3,(H,12,13)
InChIKeyKCQIYLRWBOEVRI-UHFFFAOYSA-N
XLogP0.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid (CID 66117786) is 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid is CNC(CC(=O)O)c1cncn1C.
What is the InChIKey of 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is KCQIYLRWBOEVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-9-6(3-8(12)13)7-4-10-5-11(7)2/h4-6,9H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66117786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).