[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C24H27FN2O4 — CID 16600141

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H27FN2O4/c1-14(2)20(27-22(28)19-7-5-4-6-15(19)3)24(30)31-21(23(29)26-18-12-13-18)16-8-10-17(25)11-9-16/h4-11,14,18,20-21H,12-13H2,1-3H3,(H,26,29)(H,27,28)/t20-,21?/m0/s1
InChIKeyIEPPPQLWFRQTPD-BGERDNNASA-N
MW426.49 g/mol
LogP3.45
Rot. Bonds8

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 16600141) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID16600141
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H27FN2O4/c1-14(2)20(27-22(28)19-7-5-4-6-15(19)3)24(30)31-21(23(29)26-18-12-13-18)16-8-10-17(25)11-9-16/h4-11,14,18,20-21H,12-13H2,1-3H3,(H,26,29)(H,27,28)/t20-,21?/m0/s1
InChIKeyIEPPPQLWFRQTPD-BGERDNNASA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 16591547
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 42930994
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26006641
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564740
[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
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119456473
2-methyl-N-[3-methyl-1-oxo-1-(pyrrolidin-3-ylamino)butan-2-yl]benzamide;hydrochloride
CID 119450919
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8565220
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8563198
N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119475606
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 16600141) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is IEPPPQLWFRQTPD-BGERDNNASA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-14(2)20(27-22(28)19-7-5-4-6-15(19)3)24(30)31-21(23(29)26-18-12-13-18)16-8-10-17(25)11-9-16/h4-11,14,18,20-21H,12-13H2,1-3H3,(H,26,29)(H,27,28)/t20-,21?/m0/s1.
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 426.49 g/mol, XLogP of 3.45, 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)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 16600141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).