4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate

C12H14F4N2O6-2 — CID 7072788

IUPAC4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCC(=O)[O-]
InChIInChI=1S/C12H16F4N2O6/c13-11(14,9(23)17-5-1-3-7(19)20)12(15,16)10(24)18-6-2-4-8(21)22/h1-6H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/p-2
InChIKeyVUKAMPHQPYTPAU-UHFFFAOYSA-L
MW358.24 g/mol
LogP-2.45
Rot. Bonds11

About 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate

4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate (PubChem CID 7072788) has the molecular formula C12H14F4N2O6-2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Name4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate
PubChem CID7072788
Molecular FormulaC12H14F4N2O6-2
Molecular Weight358.24 g/mol
Exact Mass358.08
IUPAC Name4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCC(=O)[O-]
InChIInChI=1S/C12H16F4N2O6/c13-11(14,9(23)17-5-1-3-7(19)20)12(15,16)10(24)18-6-2-4-8(21)22/h1-6H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/p-2
InChIKeyVUKAMPHQPYTPAU-UHFFFAOYSA-L
XLogP-2.45
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 5-2.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate?
The IUPAC name of 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate (CID 7072788) is 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate is O=C([O-])CCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCC(=O)[O-].
What is the InChIKey of 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate?
The InChIKey is VUKAMPHQPYTPAU-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16F4N2O6/c13-11(14,9(23)17-5-1-3-7(19)20)12(15,16)10(24)18-6-2-4-8(21)22/h1-6H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/p-2.
What are the key properties of 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate?
4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate has a molecular weight of 358.24 g/mol, XLogP of -2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 7072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).