propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C9H12F5NO3 — CID 22213119

IUPACpropan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-4(2)18-6(16)5(3)15-7(17)8(10,11)9(12,13)14/h4-5H,1-3H3,(H,15,17)/t5-/m0/s1
InChIKeyDWKXJNNWAZKFGK-YFKPBYRVSA-N
MW277.19 g/mol
LogP1.64
Rot. Bonds4

About propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 22213119) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID22213119
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Namepropan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-4(2)18-6(16)5(3)15-7(17)8(10,11)9(12,13)14/h4-5H,1-3H3,(H,15,17)/t5-/m0/s1
InChIKeyDWKXJNNWAZKFGK-YFKPBYRVSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate 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 propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 22213119) is propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CC(C)OC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is DWKXJNNWAZKFGK-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F5NO3/c1-4(2)18-6(16)5(3)15-7(17)8(10,11)9(12,13)14/h4-5H,1-3H3,(H,15,17)/t5-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 277.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 22213119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).