(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H22N2O4 — CID 55167926

IUPAC(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-8(9(2)12(18)19)11(17)15(6)7-10(16)14-13(3,4)5/h7H2,1-6H3,(H,14,16)(H,18,19)/b9-8-
InChIKeyOFKXXDFDROORPF-HJWRWDBZSA-N
MW270.33 g/mol
LogP0.78
Rot. Bonds4

About (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55167926) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55167926
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-8(9(2)12(18)19)11(17)15(6)7-10(16)14-13(3,4)5/h7H2,1-6H3,(H,14,16)(H,18,19)/b9-8-
InChIKeyOFKXXDFDROORPF-HJWRWDBZSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 76991328
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-oxobutanamide
CID 60951663
N-[2-(tert-butylamino)-2-oxoethyl]-2,2,3,3-tetrafluoro-N-methylpropanamide
CID 103732251
N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbutanamide
CID 60717641
6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 54874830
2-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978319
2-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethoxy]acetic acid
CID 61329426
(2R)-N-[2-(tert-butylamino)-2-oxoethyl]-2-chloro-N-methylpropanamide
CID 93317901
N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbut-2-enamide
CID 112725202
2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 76993005
6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60953991
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-2-oxoacetamide
CID 99785323

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55167926) is (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OFKXXDFDROORPF-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(9(2)12(18)19)11(17)15(6)7-10(16)14-13(3,4)5/h7H2,1-6H3,(H,14,16)(H,18,19)/b9-8-.
What are the key properties of (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).