2-(3-fluoropropylamino)-2-methylbutanoic acid

C8H16FNO2 — CID 81114600

IUPAC2-(3-fluoropropylamino)-2-methylbutanoic acid
SMILESCCC(C)(NCCCF)C(=O)O
InChIInChI=1S/C8H16FNO2/c1-3-8(2,7(11)12)10-6-4-5-9/h10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZWJBWGOIQVZCGK-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.19
Rot. Bonds6

About 2-(3-fluoropropylamino)-2-methylbutanoic acid

2-(3-fluoropropylamino)-2-methylbutanoic acid (PubChem CID 81114600) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-(3-fluoropropylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylamino)-2-methylbutanoic acid
PubChem CID81114600
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Name2-(3-fluoropropylamino)-2-methylbutanoic acid
SMILESCCC(C)(NCCCF)C(=O)O
InChIInChI=1S/C8H16FNO2/c1-3-8(2,7(11)12)10-6-4-5-9/h10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZWJBWGOIQVZCGK-UHFFFAOYSA-N
XLogP1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoropropylamino)-2-methylpropanoic acid
CID 81114836
2-[3-(cyclopropylamino)propylamino]-2-methylbutanoic acid
CID 114988166
2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid
CID 79801718
2-methyl-2-(3-morpholin-4-ylpropylamino)butanoic acid
CID 114994322
2-[2-(3-methoxypropoxy)ethylamino]-2-methylbutanoic acid
CID 103181366
2-[2-(2-methoxyethoxy)ethylamino]-2-methylbutanoic acid
CID 78977075
2-methyl-2-[3-(oxolan-2-yl)propylamino]butanoic acid
CID 79790302
2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid
CID 79789387
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
2-methyl-2-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63227923
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(3-fluoropropylamino)-2-methylbutanoic acid (CID 81114600) is 2-(3-fluoropropylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3-fluoropropylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(3-fluoropropylamino)-2-methylbutanoic acid is CCC(C)(NCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylamino)-2-methylbutanoic acid?
The InChIKey is ZWJBWGOIQVZCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-3-8(2,7(11)12)10-6-4-5-9/h10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-fluoropropylamino)-2-methylbutanoic acid?
2-(3-fluoropropylamino)-2-methylbutanoic acid has a molecular weight of 177.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylamino)-2-methylbutanoic acid is sourced from PubChem (CID 81114600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).