3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid

C7H12F2N2O3 — CID 165465810

IUPAC3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid
SMILESNC(=O)CCCNCC(F)(F)C(=O)O
InChIInChI=1S/C7H12F2N2O3/c8-7(9,6(13)14)4-11-3-1-2-5(10)12/h11H,1-4H2,(H2,10,12)(H,13,14)
InChIKeyOYTGXEJGJSANHU-UHFFFAOYSA-N
MW210.18 g/mol
LogP-0.44
Rot. Bonds7

About 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid

3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid (PubChem CID 165465810) has the molecular formula C7H12F2N2O3 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid
PubChem CID165465810
Molecular FormulaC7H12F2N2O3
Molecular Weight210.18 g/mol
Exact Mass210.08
IUPAC Name3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid
SMILESNC(=O)CCCNCC(F)(F)C(=O)O
InChIInChI=1S/C7H12F2N2O3/c8-7(9,6(13)14)4-11-3-1-2-5(10)12/h11H,1-4H2,(H2,10,12)(H,13,14)
InChIKeyOYTGXEJGJSANHU-UHFFFAOYSA-N
XLogP-0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
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-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid (CID 165465810) is 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid is NC(=O)CCCNCC(F)(F)C(=O)O.
What is the InChIKey of 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid?
The InChIKey is OYTGXEJGJSANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O3/c8-7(9,6(13)14)4-11-3-1-2-5(10)12/h11H,1-4H2,(H2,10,12)(H,13,14).
What are the key properties of 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid?
3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid has a molecular weight of 210.18 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-oxobutyl)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165465810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).