(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid

C11H10F13NO2 — CID 15658525

IUPAC(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid
SMILESC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F13NO2/c1-4(5(26)27)25-3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4,25H,2-3H2,1H3,(H,26,27)/t4-/m0/s1
InChIKeyGNKBKEWVSCFTFD-BYPYZUCNSA-N
MW435.18 g/mol
LogP4.18
Rot. Bonds9

About (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid

(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid (PubChem CID 15658525) has the molecular formula C11H10F13NO2 and a molecular weight of 435.18 g/mol. Its IUPAC name is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid
PubChem CID15658525
Molecular FormulaC11H10F13NO2
Molecular Weight435.18 g/mol
Exact Mass435.05
IUPAC Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid
SMILESC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F13NO2/c1-4(5(26)27)25-3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4,25H,2-3H2,1H3,(H,26,27)/t4-/m0/s1
InChIKeyGNKBKEWVSCFTFD-BYPYZUCNSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.18
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid?
The IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid (CID 15658525) is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid is C[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid?
The InChIKey is GNKBKEWVSCFTFD-BYPYZUCNSA-N. The full InChI is InChI=1S/C11H10F13NO2/c1-4(5(26)27)25-3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4,25H,2-3H2,1H3,(H,26,27)/t4-/m0/s1.
What are the key properties of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid?
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid has a molecular weight of 435.18 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)propanoic acid is sourced from PubChem (CID 15658525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).