3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid

C8H13N3O2 — CID 121354766

IUPAC3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
SMILESCNC(CC(=O)O)c1nc[nH]c1C
InChIInChI=1S/C8H13N3O2/c1-5-8(11-4-10-5)6(9-2)3-7(12)13/h4,6,9H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyWMVSIUILKSDPBM-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.45
Rot. Bonds4

About 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid

3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid (PubChem CID 121354766) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
PubChem CID121354766
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
SMILESCNC(CC(=O)O)c1nc[nH]c1C
InChIInChI=1S/C8H13N3O2/c1-5-8(11-4-10-5)6(9-2)3-7(12)13/h4,6,9H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyWMVSIUILKSDPBM-UHFFFAOYSA-N
XLogP0.45
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The IUPAC name of 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid (CID 121354766) is 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid is CNC(CC(=O)O)c1nc[nH]c1C.
What is the InChIKey of 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The InChIKey is WMVSIUILKSDPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5-8(11-4-10-5)6(9-2)3-7(12)13/h4,6,9H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid is sourced from PubChem (CID 121354766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).