3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid

C13H18FNO2 — CID 60838318

IUPAC3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-10(2)15(8-7-13(16)17)9-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyMYFAEOALIQLSPW-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.51
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid

3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60838318) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID60838318
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-10(2)15(8-7-13(16)17)9-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyMYFAEOALIQLSPW-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid (CID 60838318) is 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is MYFAEOALIQLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(2)15(8-7-13(16)17)9-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60838318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).