2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid

C10H17F2NO4 — CID 103205929

IUPAC2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)CCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-3-7(10(15)16)13(2)9(14)4-5-17-6-8(11)12/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyUNHRFLOPCIVSPU-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.98
Rot. Bonds8

About 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid

2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid (PubChem CID 103205929) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
PubChem CID103205929
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)CCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-3-7(10(15)16)13(2)9(14)4-5-17-6-8(11)12/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyUNHRFLOPCIVSPU-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

l-Threonine, N,N-bis(trifluoroacetyl)-, butyl ester
CID 91692865
2-[Dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]-4-ethoxybutanoic acid
CID 54448236
2-[Ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid
CID 87708113
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
Butyl 2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate
CID 545211
butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate
CID 22213596
3-Methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43353942
2-[3-(2,2,2-Trifluoroethoxy)propanoylamino]propanoic acid
CID 43355255
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
3,3-Dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43467491
2-[3-(2,2,2-Trifluoroethoxy)propanoylamino]butanoic acid
CID 43469277

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid (CID 103205929) is 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)CCOCC(F)F.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
The InChIKey is UNHRFLOPCIVSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-3-7(10(15)16)13(2)9(14)4-5-17-6-8(11)12/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid has a molecular weight of 253.24 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 103205929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).