[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C20H23FN3O2+ — CID 9040937

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H22FN3O2/c1-24(13-18(25)22-16-9-7-15(21)8-10-16)19(14-5-3-2-4-6-14)20(26)23-17-11-12-17/h2-10,17,19H,11-13H2,1H3,(H,22,25)(H,23,26)/p+1/t19-/m0/s1
InChIKeyOSQKKNLNGMPWDW-IBGZPJMESA-O
MW356.42 g/mol
LogP1.30
Rot. Bonds7

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9040937) has the molecular formula C20H23FN3O2+ and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9040937
Molecular FormulaC20H23FN3O2+
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H22FN3O2/c1-24(13-18(25)22-16-9-7-15(21)8-10-16)19(14-5-3-2-4-6-14)20(26)23-17-11-12-17/h2-10,17,19H,11-13H2,1H3,(H,22,25)(H,23,26)/p+1/t19-/m0/s1
InChIKeyOSQKKNLNGMPWDW-IBGZPJMESA-O
XLogP1.30
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9044129
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 9053196
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049751
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053034
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252868
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 2515495
cyclohexyl-[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 8009103
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516849
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9252943
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846329
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9039691
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253058

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9040937) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is OSQKKNLNGMPWDW-IBGZPJMESA-O. The full InChI is InChI=1S/C20H22FN3O2/c1-24(13-18(25)22-16-9-7-15(21)8-10-16)19(14-5-3-2-4-6-14)20(26)23-17-11-12-17/h2-10,17,19H,11-13H2,1H3,(H,22,25)(H,23,26)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 356.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).