4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid

C11H19F2NO4 — CID 103205931

IUPAC4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCOCC(F)F
InChIInChI=1S/C11H19F2NO4/c1-11(2,5-3-10(16)17)14-9(15)4-6-18-7-8(12)13/h8H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRQLDNALFIKQBGA-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.42
Rot. Bonds9

About 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid

4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid (PubChem CID 103205931) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid
PubChem CID103205931
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCOCC(F)F
InChIInChI=1S/C11H19F2NO4/c1-11(2,5-3-10(16)17)14-9(15)4-6-18-7-8(12)13/h8H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRQLDNALFIKQBGA-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.42
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

3-[(3-Ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid
CID 57056020
2-Cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 43360366
Methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate
CID 43431518
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 43618698
4-Methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid
CID 62043260
4-Methyl-4-(trifluoroacetamido)pentanoic acid
CID 62043301
4-Methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid
CID 62043527
4-Methyl-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 62044377
4-[3-(2,2,2-Trifluoroethoxy)propanoylamino]pentanoic acid
CID 64113414
3-Methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 64671724
4-Methyl-4-(4,4,4-trifluorobutanoylamino)pentanoic acid
CID 65711506
3-[[3-(2,2,2-Trifluoroethoxy)propanoylamino]methyl]pentanoic acid
CID 81063822

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid (CID 103205931) is 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCOCC(F)F.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid?
The InChIKey is RQLDNALFIKQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-11(2,5-3-10(16)17)14-9(15)4-6-18-7-8(12)13/h8H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid?
4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid has a molecular weight of 267.27 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 103205931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).