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

C18H25FN2O4 — CID 9491978

IUPAC[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-11(2)15(17(24)25-10-14(22)21-18(3,4)5)20-16(23)12-6-8-13(19)9-7-12/h6-9,11,15H,10H2,1-5H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyURCSBVAACUSKJA-HNNXBMFYSA-N
MW352.41 g/mol
LogP2.04
Rot. Bonds6

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

[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9491978) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID9491978
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-11(2)15(17(24)25-10-14(22)21-18(3,4)5)20-16(23)12-6-8-13(19)9-7-12/h6-9,11,15H,10H2,1-5H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyURCSBVAACUSKJA-HNNXBMFYSA-N
XLogP2.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582731
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315761
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7958973
[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565239
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7951784
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 11921415

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 9491978) is [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is URCSBVAACUSKJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-11(2)15(17(24)25-10-14(22)21-18(3,4)5)20-16(23)12-6-8-13(19)9-7-12/h6-9,11,15H,10H2,1-5H3,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 352.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9491978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).