[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C23H24F2N2O4 — CID 16591547

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1
InChIInChI=1S/C23H24F2N2O4/c1-13(2)19(27-21(28)17-5-3-4-6-18(17)25)23(30)31-20(22(29)26-16-11-12-16)14-7-9-15(24)10-8-14/h3-10,13,16,19-20H,11-12H2,1-2H3,(H,26,29)(H,27,28)/t19-,20?/m0/s1
InChIKeyRQBHNXYOEMBWCJ-XJDOXCRVSA-N
MW430.45 g/mol
LogP3.28
Rot. Bonds8

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 16591547) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID16591547
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1
InChIInChI=1S/C23H24F2N2O4/c1-13(2)19(27-21(28)17-5-3-4-6-18(17)25)23(30)31-20(22(29)26-16-11-12-16)14-7-9-15(24)10-8-14/h3-10,13,16,19-20H,11-12H2,1-2H3,(H,26,29)(H,27,28)/t19-,20?/m0/s1
InChIKeyRQBHNXYOEMBWCJ-XJDOXCRVSA-N
XLogP3.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16600141
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 42930994
N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119475606
2-fluoro-N-[3-methyl-1-oxo-1-(piperidin-4-ylamino)butan-2-yl]benzamide
CID 119386986
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567588
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8637077
4-fluoro-N-[1-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55702964
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26006641
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8563198
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 16588764

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 16591547) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RQBHNXYOEMBWCJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-13(2)19(27-21(28)17-5-3-4-6-18(17)25)23(30)31-20(22(29)26-16-11-12-16)14-7-9-15(24)10-8-14/h3-10,13,16,19-20H,11-12H2,1-2H3,(H,26,29)(H,27,28)/t19-,20?/m0/s1.
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 430.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16591547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).