(4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid

C11H15F3N2O7 — CID 172640432

IUPAC(4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid
SMILESNCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O7/c12-11(13,14)10(21)23-22-9(20)6(3-4-8(18)19)16-7(17)2-1-5-15/h6H,1-5,15H2,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeySJIDSZLXJDFFRS-LURJTMIESA-N
MW344.24 g/mol
LogP-0.36
Rot. Bonds8

About (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid

(4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid (PubChem CID 172640432) has the molecular formula C11H15F3N2O7 and a molecular weight of 344.24 g/mol. Its IUPAC name is (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid
PubChem CID172640432
Molecular FormulaC11H15F3N2O7
Molecular Weight344.24 g/mol
Exact Mass344.08
IUPAC Name(4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid
SMILESNCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O7/c12-11(13,14)10(21)23-22-9(20)6(3-4-8(18)19)16-7(17)2-1-5-15/h6H,1-5,15H2,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeySJIDSZLXJDFFRS-LURJTMIESA-N
XLogP-0.36
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid?
The IUPAC name of (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid (CID 172640432) is (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid.
What is the SMILES notation for (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid?
The canonical SMILES for (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid is NCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OOC(=O)C(F)(F)F.
What is the InChIKey of (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid?
The InChIKey is SJIDSZLXJDFFRS-LURJTMIESA-N. The full InChI is InChI=1S/C11H15F3N2O7/c12-11(13,14)10(21)23-22-9(20)6(3-4-8(18)19)16-7(17)2-1-5-15/h6H,1-5,15H2,(H,16,17)(H,18,19)/t6-/m0/s1.
What are the key properties of (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid?
(4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid has a molecular weight of 344.24 g/mol, XLogP of -0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-aminobutanoylamino)-5-oxo-5-(2,2,2-trifluoroacetyl)peroxypentanoic acid is sourced from PubChem (CID 172640432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).