2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid

C10H15N3O2 — CID 79276878

IUPAC2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cncn1C
InChIInChI=1S/C10H15N3O2/c1-3-4-13(7-10(14)15)6-9-5-11-8-12(9)2/h3,5,8H,1,4,6-7H2,2H3,(H,14,15)
InChIKeyUADRCSUYMHLTNF-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.49
Rot. Bonds6

About 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid

2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276878) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276878
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cncn1C
InChIInChI=1S/C10H15N3O2/c1-3-4-13(7-10(14)15)6-9-5-11-8-12(9)2/h3,5,8H,1,4,6-7H2,2H3,(H,14,15)
InChIKeyUADRCSUYMHLTNF-UHFFFAOYSA-N
XLogP0.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116320
2-[(3-ethylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79277136
2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79277151
2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276224
2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276968
2-[1,2-oxazol-4-ylmethyl(prop-2-enyl)amino]acetic acid
CID 79276600
4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid
CID 66117382
2-[(4-methyl-1,2-thiazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 166291479
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116307
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 79277477
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276299
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid (CID 79276878) is 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cncn1C.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is UADRCSUYMHLTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-3-4-13(7-10(14)15)6-9-5-11-8-12(9)2/h3,5,8H,1,4,6-7H2,2H3,(H,14,15).
What are the key properties of 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid?
2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 209.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).