[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C18H26N2O4 — CID 2582731

IUPAC[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-12(2)15(19-16(22)13-9-7-6-8-10-13)17(23)24-11-14(21)20-18(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyDEUXFWRDTZVFCF-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.90
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2582731) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2582731
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-12(2)15(19-16(22)13-9-7-6-8-10-13)17(23)24-11-14(21)20-18(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyDEUXFWRDTZVFCF-HNNXBMFYSA-N
XLogP1.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315761
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
[2-(cyclohexylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925687
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582612

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2582731) is [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is DEUXFWRDTZVFCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)15(19-16(22)13-9-7-6-8-10-13)17(23)24-11-14(21)20-18(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 334.42 g/mol, XLogP of 1.90, 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-benzamido-3-methylbutanoate is sourced from PubChem (CID 2582731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).