2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C7H10FN3O2 — CID 88514464

IUPAC2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCN(F)C(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H10FN3O2/c1-11(8)6(7(12)13)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyJPMMSBNTBKZXQW-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.22
Rot. Bonds4

About 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 88514464) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID88514464
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCN(F)C(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H10FN3O2/c1-11(8)6(7(12)13)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyJPMMSBNTBKZXQW-UHFFFAOYSA-N
XLogP0.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101076946
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 67921336
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 88514464) is 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CN(F)C(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is JPMMSBNTBKZXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-11(8)6(7(12)13)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 187.17 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 88514464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).