2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid

C8H13N3O2 — CID 62743108

IUPAC2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNC(C)C(=O)O)[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13)9-3-7-4-10-6(2)11-7/h4-5,9H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyORQVKOZNPNAHGY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.28
Rot. Bonds4

About 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid

2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid (PubChem CID 62743108) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid
PubChem CID62743108
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNC(C)C(=O)O)[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13)9-3-7-4-10-6(2)11-7/h4-5,9H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyORQVKOZNPNAHGY-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid (CID 62743108) is 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid is Cc1ncc(CNC(C)C(=O)O)[nH]1.
What is the InChIKey of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid?
The InChIKey is ORQVKOZNPNAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(8(12)13)9-3-7-4-10-6(2)11-7/h4-5,9H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid?
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 62743108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).