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

C17H21FN2O4 — CID 9491965

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C17H21FN2O4/c1-10(2)15(17(23)24-9-14(21)19-13-7-8-13)20-16(22)11-3-5-12(18)6-4-11/h3-6,10,13,15H,7-9H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyYCHHBQUEKIBFAB-HNNXBMFYSA-N
MW336.36 g/mol
LogP1.40
Rot. Bonds7

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

[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9491965) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID9491965
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C17H21FN2O4/c1-10(2)15(17(23)24-9-14(21)19-13-7-8-13)20-16(22)11-3-5-12(18)6-4-11/h3-6,10,13,15H,7-9H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyYCHHBQUEKIBFAB-HNNXBMFYSA-N
XLogP1.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 11921415
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6600214
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4034236
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7958973
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7951784
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882183
4-fluoro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78810006

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 9491965) is [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is YCHHBQUEKIBFAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-10(2)15(17(23)24-9-14(21)19-13-7-8-13)20-16(22)11-3-5-12(18)6-4-11/h3-6,10,13,15H,7-9H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 336.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9491965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).