(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid

C13H10F17NO2 — CID 15658527

IUPAC(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid
SMILESC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H10F17NO2/c1-4(5(32)33)31-3-2-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4,31H,2-3H2,1H3,(H,32,33)/t4-/m0/s1
InChIKeyBSSBEOYMHOLSDR-BYPYZUCNSA-N
MW535.19 g/mol
LogP5.45
Rot. Bonds11

About (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid

(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid (PubChem CID 15658527) has the molecular formula C13H10F17NO2 and a molecular weight of 535.19 g/mol. Its IUPAC name is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid
PubChem CID15658527
Molecular FormulaC13H10F17NO2
Molecular Weight535.19 g/mol
Exact Mass535.04
IUPAC Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid
SMILESC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H10F17NO2/c1-4(5(32)33)31-3-2-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4,31H,2-3H2,1H3,(H,32,33)/t4-/m0/s1
InChIKeyBSSBEOYMHOLSDR-BYPYZUCNSA-N
XLogP5.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.19
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid?
The IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid (CID 15658527) is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid is C[C@H](NCCC(F)(F)C(F)(F)C(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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid?
The InChIKey is BSSBEOYMHOLSDR-BYPYZUCNSA-N. The full InChI is InChI=1S/C13H10F17NO2/c1-4(5(32)33)31-3-2-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4,31H,2-3H2,1H3,(H,32,33)/t4-/m0/s1.
What are the key properties of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid?
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid has a molecular weight of 535.19 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)propanoic acid is sourced from PubChem (CID 15658527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).