2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid

C11H18FN3O2 — CID 57026092

IUPAC2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid
SMILESCCC(C)c1cnc(CC(N)(CF)C(=O)O)[nH]1
InChIInChI=1S/C11H18FN3O2/c1-3-7(2)8-5-14-9(15-8)4-11(13,6-12)10(16)17/h5,7H,3-4,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySMYORGOGZDBYHC-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.22
Rot. Bonds6

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

2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid (PubChem CID 57026092) has the molecular formula C11H18FN3O2 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid
PubChem CID57026092
Molecular FormulaC11H18FN3O2
Molecular Weight243.28 g/mol
Exact Mass243.14
IUPAC Name2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid
SMILESCCC(C)c1cnc(CC(N)(CF)C(=O)O)[nH]1
InChIInChI=1S/C11H18FN3O2/c1-3-7(2)8-5-14-9(15-8)4-11(13,6-12)10(16)17/h5,7H,3-4,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySMYORGOGZDBYHC-UHFFFAOYSA-N
XLogP1.22
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid?
The IUPAC name of 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid (CID 57026092) is 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid.
What is the SMILES notation for 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid?
The canonical SMILES for 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid is CCC(C)c1cnc(CC(N)(CF)C(=O)O)[nH]1.
What is the InChIKey of 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid?
The InChIKey is SMYORGOGZDBYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2/c1-3-7(2)8-5-14-9(15-8)4-11(13,6-12)10(16)17/h5,7H,3-4,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid?
2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid has a molecular weight of 243.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(5-butan-2-yl-1H-imidazol-2-yl)methyl]-3-fluoropropanoic acid is sourced from PubChem (CID 57026092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).