[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C19H25N3O6 — CID 8538927

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C19H25N3O6/c1-19(2,3)21-15(23)10-22(4)16(24)11-27-17(25)9-14-18(26)20-12-7-5-6-8-13(12)28-14/h5-8,14H,9-11H2,1-4H3,(H,20,26)(H,21,23)/t14-/m1/s1
InChIKeyYUEUOUSAORLOJI-CQSZACIVSA-N
MW391.42 g/mol
LogP0.69
Rot. Bonds6

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 8538927) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID8538927
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C19H25N3O6/c1-19(2,3)21-15(23)10-22(4)16(24)11-27-17(25)9-14-18(26)20-12-7-5-6-8-13(12)28-14/h5-8,14H,9-11H2,1-4H3,(H,20,26)(H,21,23)/t14-/m1/s1
InChIKeyYUEUOUSAORLOJI-CQSZACIVSA-N
XLogP0.69
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9426452
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8539060
N-methyl-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 9186555
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918585
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868077
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868014
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 33071387
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 8538927) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is YUEUOUSAORLOJI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-19(2,3)21-15(23)10-22(4)16(24)11-27-17(25)9-14-18(26)20-12-7-5-6-8-13(12)28-14/h5-8,14H,9-11H2,1-4H3,(H,20,26)(H,21,23)/t14-/m1/s1.
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 391.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 8538927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).