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

C11H17F2N3O2 — CID 57031644

IUPAC2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid
SMILESCC(C)Cc1cnc(CC(N)(C(=O)O)C(F)F)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-6(2)3-7-5-15-8(16-7)4-11(14,9(12)13)10(17)18/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQLJMKBDMVOCGSG-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.20
Rot. Bonds6

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

2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid (PubChem CID 57031644) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid
PubChem CID57031644
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid
SMILESCC(C)Cc1cnc(CC(N)(C(=O)O)C(F)F)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-6(2)3-7-5-15-8(16-7)4-11(14,9(12)13)10(17)18/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQLJMKBDMVOCGSG-UHFFFAOYSA-N
XLogP1.20
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid?
The IUPAC name of 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid (CID 57031644) is 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid.
What is the SMILES notation for 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid?
The canonical SMILES for 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid is CC(C)Cc1cnc(CC(N)(C(=O)O)C(F)F)[nH]1.
What is the InChIKey of 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid?
The InChIKey is QLJMKBDMVOCGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-6(2)3-7-5-15-8(16-7)4-11(14,9(12)13)10(17)18/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid?
2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-difluoro-2-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]propanoic acid is sourced from PubChem (CID 57031644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).