2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid

C10H16N2O4 — CID 76991328

IUPAC2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)CN(C)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(7(2)10(15)16)9(14)12(4)5-8(13)11-3/h5H2,1-4H3,(H,11,13)(H,15,16)
InChIKeyFXZQICFSJVHSLP-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.39
Rot. Bonds4

About 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76991328) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
PubChem CID76991328
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)CN(C)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(7(2)10(15)16)9(14)12(4)5-8(13)11-3/h5H2,1-4H3,(H,11,13)(H,15,16)
InChIKeyFXZQICFSJVHSLP-UHFFFAOYSA-N
XLogP-0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.39
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

(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167926
2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 76993005
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-[2-(methylamino)-2-oxoethyl]propanamide
CID 79797429
N-(2-aminoethyl)-N'-methyl-N'-[2-(methylamino)-2-oxoethyl]oxamide
CID 43374719
4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991887
2-amino-N-methyl-N-[2-(methylamino)-2-oxoethyl]propanamide
CID 43375282
ethyl N-methyl-N-[2-(methylamino)-2-oxoethyl]carbamate
CID 60652010
N,3,3-trimethyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 130272316
N-methyl-N-[2-(methylamino)-2-oxoethyl]-3-sulfanylpropanamide
CID 107022688
3,3,3-trifluoro-2-methyl-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 79801254
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-propan-2-ylamino]acetic acid
CID 61197296

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid (CID 76991328) is 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid is CNC(=O)CN(C)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is FXZQICFSJVHSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(7(2)10(15)16)9(14)12(4)5-8(13)11-3/h5H2,1-4H3,(H,11,13)(H,15,16).
What are the key properties of 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).