4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H22N2O4 — CID 76992205

IUPAC4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(C)N(CC)C(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-6-8(3)15(7-2)13(19)14-11(16)9(4)10(5)12(17)18/h8H,6-7H2,1-5H3,(H,17,18)(H,14,16,19)
InChIKeyATYYSEXJSFSOHU-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.76
Rot. Bonds5

About 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992205) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992205
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(C)N(CC)C(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-6-8(3)15(7-2)13(19)14-11(16)9(4)10(5)12(17)18/h8H,6-7H2,1-5H3,(H,17,18)(H,14,16,19)
InChIKeyATYYSEXJSFSOHU-UHFFFAOYSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955096
2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955095
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168318
N-butan-2-yl-N-ethyl-3-oxobutanamide
CID 43274631
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992428
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
2-[[butan-2-yl(ethyl)carbamoyl]amino]hexanoic acid
CID 61199662
(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169651

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992205) is 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(C)N(CC)C(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is ATYYSEXJSFSOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-6-8(3)15(7-2)13(19)14-11(16)9(4)10(5)12(17)18/h8H,6-7H2,1-5H3,(H,17,18)(H,14,16,19).
What are the key properties of 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).