3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid

C10H18F2N2O4 — CID 122013588

IUPAC3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCCOC(F)F)C(=O)O
InChIInChI=1S/C10H18F2N2O4/c1-7(8(15)16)6-14(2)10(17)13-4-3-5-18-9(11)12/h7,9H,3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyNYYQOSJWTUJSRI-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.98
Rot. Bonds8

About 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122013588) has the molecular formula C10H18F2N2O4 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122013588
Molecular FormulaC10H18F2N2O4
Molecular Weight268.26 g/mol
Exact Mass268.12
IUPAC Name3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCCOC(F)F)C(=O)O
InChIInChI=1S/C10H18F2N2O4/c1-7(8(15)16)6-14(2)10(17)13-4-3-5-18-9(11)12/h7,9H,3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyNYYQOSJWTUJSRI-UHFFFAOYSA-N
XLogP0.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122013588) is 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCCOC(F)F)C(=O)O.
What is the InChIKey of 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is NYYQOSJWTUJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O4/c1-7(8(15)16)6-14(2)10(17)13-4-3-5-18-9(11)12/h7,9H,3-6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122013588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).