2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C10H16N2O4 — CID 76993196

IUPAC2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-5(6(2)10(15)16)8(13)12-7(3)9(14)11-4/h7H,1-4H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyOYQOYPDCBANSIC-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.34
Rot. Bonds4

About 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 76993196) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID76993196
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-5(6(2)10(15)16)8(13)12-7(3)9(14)11-4/h7H,1-4H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyOYQOYPDCBANSIC-UHFFFAOYSA-N
XLogP-0.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]prop-2-enamide
CID 23064653
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
CID 159556955
CID 159556955
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060
4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104827527
2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid
CID 76991388
(2R)-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 94523923
2-methyl-N-[1-[[1-[[1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71340573
3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 62232320
2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
CID 76992145
2-(chloroamino)-N-methylpropanamide
CID 19827989
(2S)-2-amino-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 14888125

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 76993196) is 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CNC(=O)C(C)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OYQOYPDCBANSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5(6(2)10(15)16)8(13)12-7(3)9(14)11-4/h7H,1-4H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).