(2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid

C11H15F4NO4 — CID 142490878

IUPAC(2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid
SMILESC=CCCC(=O)N[C@@H](COCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C11H15F4NO4/c1-2-3-4-8(17)16-7(9(18)19)5-20-6-11(14,15)10(12)13/h2,7,10H,1,3-6H2,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyPJMFKURQFANZMS-ZETCQYMHSA-N
MW301.24 g/mol
LogP1.44
Rot. Bonds10

About (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid

(2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid (PubChem CID 142490878) has the molecular formula C11H15F4NO4 and a molecular weight of 301.24 g/mol. Its IUPAC name is (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid
PubChem CID142490878
Molecular FormulaC11H15F4NO4
Molecular Weight301.24 g/mol
Exact Mass301.09
IUPAC Name(2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid
SMILESC=CCCC(=O)N[C@@H](COCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C11H15F4NO4/c1-2-3-4-8(17)16-7(9(18)19)5-20-6-11(14,15)10(12)13/h2,7,10H,1,3-6H2,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyPJMFKURQFANZMS-ZETCQYMHSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid?
The IUPAC name of (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid (CID 142490878) is (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid?
The canonical SMILES for (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid is C=CCCC(=O)N[C@@H](COCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid?
The InChIKey is PJMFKURQFANZMS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15F4NO4/c1-2-3-4-8(17)16-7(9(18)19)5-20-6-11(14,15)10(12)13/h2,7,10H,1,3-6H2,(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid?
(2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid has a molecular weight of 301.24 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pent-4-enoylamino)-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid is sourced from PubChem (CID 142490878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).