4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid

C21H20FNO4 — CID 90785966

IUPAC4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C[C@H]1CC1c1ccccc1
InChIInChI=1S/C21H20FNO4/c22-17-8-6-14(7-9-17)12-23(20(25)11-19(24)21(26)27)13-16-10-18(16)15-4-2-1-3-5-15/h1-9,16,18H,10-13H2,(H,26,27)/t16-,18?/m1/s1
InChIKeyPAEZACGVZKUWPY-PYUWXLGESA-N
MW369.39 g/mol
LogP3.00
Rot. Bonds8

About 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid

4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid (PubChem CID 90785966) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid
PubChem CID90785966
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C[C@H]1CC1c1ccccc1
InChIInChI=1S/C21H20FNO4/c22-17-8-6-14(7-9-17)12-23(20(25)11-19(24)21(26)27)13-16-10-18(16)15-4-2-1-3-5-15/h1-9,16,18H,10-13H2,(H,26,27)/t16-,18?/m1/s1
InChIKeyPAEZACGVZKUWPY-PYUWXLGESA-N
XLogP3.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid (CID 90785966) is 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C[C@H]1CC1c1ccccc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid?
The InChIKey is PAEZACGVZKUWPY-PYUWXLGESA-N. The full InChI is InChI=1S/C21H20FNO4/c22-17-8-6-14(7-9-17)12-23(20(25)11-19(24)21(26)27)13-16-10-18(16)15-4-2-1-3-5-15/h1-9,16,18H,10-13H2,(H,26,27)/t16-,18?/m1/s1.
What are the key properties of 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid?
4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90785966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).