(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid

C14H13F14NO3 — CID 143490817

IUPAC(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H13F14NO3/c1-4(5(2)7(31)32)6(30)29-3-9(17,18)11(21,22)13(25,26)14(27,28)12(23,24)10(19,20)8(15)16/h4-5,8H,3H2,1-2H3,(H,29,30)(H,31,32)/t4-,5-/m1/s1
InChIKeyIQRZAKCPJUZFFO-RFZPGFLSSA-N
MW509.23 g/mol
LogP4.54
Rot. Bonds11

About (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid

(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid (PubChem CID 143490817) has the molecular formula C14H13F14NO3 and a molecular weight of 509.23 g/mol. Its IUPAC name is (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid
PubChem CID143490817
Molecular FormulaC14H13F14NO3
Molecular Weight509.23 g/mol
Exact Mass509.07
IUPAC Name(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H13F14NO3/c1-4(5(2)7(31)32)6(30)29-3-9(17,18)11(21,22)13(25,26)14(27,28)12(23,24)10(19,20)8(15)16/h4-5,8H,3H2,1-2H3,(H,29,30)(H,31,32)/t4-,5-/m1/s1
InChIKeyIQRZAKCPJUZFFO-RFZPGFLSSA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid?
The IUPAC name of (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid (CID 143490817) is (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid?
The canonical SMILES for (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid is C[C@@H](C(=O)O)[C@@H](C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid?
The InChIKey is IQRZAKCPJUZFFO-RFZPGFLSSA-N. The full InChI is InChI=1S/C14H13F14NO3/c1-4(5(2)7(31)32)6(30)29-3-9(17,18)11(21,22)13(25,26)14(27,28)12(23,24)10(19,20)8(15)16/h4-5,8H,3H2,1-2H3,(H,29,30)(H,31,32)/t4-,5-/m1/s1.
What are the key properties of (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid?
(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid has a molecular weight of 509.23 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid is sourced from PubChem (CID 143490817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).