2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid

C8H13F2NO4 — CID 103205780

IUPAC2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO4/c1-5(8(13)14)11-7(12)2-3-15-4-6(9)10/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyIRGCTYXNYARQHG-UHFFFAOYSA-N
MW225.19 g/mol
LogP0.25
Rot. Bonds7

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

2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid (PubChem CID 103205780) has the molecular formula C8H13F2NO4 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
PubChem CID103205780
Molecular FormulaC8H13F2NO4
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO4/c1-5(8(13)14)11-7(12)2-3-15-4-6(9)10/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyIRGCTYXNYARQHG-UHFFFAOYSA-N
XLogP0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-3-hydroxypropanoic acid
CID 103206146
4-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 103206025
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822809
N-(1-bromopropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103212483
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 107562818
N-(4-aminobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103205439
(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]propanoic acid
CID 156877122
2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid
CID 103205835
3-(2,2-difluoroethoxy)-N-(4-hydroxy-1-methoxybutan-2-yl)propanamide
CID 103525153
(2S)-2-(3-decoxypropanoylamino)propanoic acid
CID 57083473
(2S)-2-[3-(cyclopropylmethoxy)propanoylamino]propanoic acid
CID 119943235
N-[1-(4-aminophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205523

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid (CID 103205780) is 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid is CC(NC(=O)CCOCC(F)F)C(=O)O.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is IRGCTYXNYARQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4/c1-5(8(13)14)11-7(12)2-3-15-4-6(9)10/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid?
2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 225.19 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 103205780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).