3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid

C13H17F2NO2 — CID 55045952

IUPAC3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-9(2)16(6-5-13(17)18)8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyFLPXKSZMQGHIHI-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.65
Rot. Bonds6

About 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid

3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 55045952) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID55045952
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-9(2)16(6-5-13(17)18)8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyFLPXKSZMQGHIHI-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 119207310
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 117042209
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 55049729
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
5-[(2,4-difluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 54874892
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid (CID 55045952) is 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is FLPXKSZMQGHIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9(2)16(6-5-13(17)18)8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 55045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).