2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid

C12H13F2NO4 — CID 119225124

IUPAC2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)Oc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-6(12(17)18)15-11(16)7(2)19-8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNVEPQLWRBIMFHR-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid

2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid (PubChem CID 119225124) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
PubChem CID119225124
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)Oc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-6(12(17)18)15-11(16)7(2)19-8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNVEPQLWRBIMFHR-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935
2-(3,4-difluorophenoxy)-N-phenylpropanamide
CID 42982598
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187453
2-[2-(3-methoxyphenoxy)propanoylamino]propanoic acid
CID 53264145
2-(3,4-difluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430409
(2S)-N-(cyclopropylmethyl)-2-(3,4-difluorophenoxy)propanamide
CID 95160340
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548357
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-pentan-3-ylpropanamide
CID 107718581
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
N-(2-aminophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 43554689
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid (CID 119225124) is 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid is CC(NC(=O)C(C)Oc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid?
The InChIKey is NVEPQLWRBIMFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-6(12(17)18)15-11(16)7(2)19-8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid?
2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid has a molecular weight of 273.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 119225124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).