propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate

C13H21NO4 — CID 59571311

IUPACpropan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate
SMILESCC(=O)C(NC(=O)/C=C/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)13(10(5)15)14-11(16)6-7-12(17)18-9(3)4/h6-9,13H,1-5H3,(H,14,16)/b7-6+
InChIKeyIEYDEYFTALVZRG-VOTSOKGWSA-N
MW255.31 g/mol
LogP1.22
Rot. Bonds6

About propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate

propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate (PubChem CID 59571311) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate
PubChem CID59571311
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namepropan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate
SMILESCC(=O)C(NC(=O)/C=C/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)13(10(5)15)14-11(16)6-7-12(17)18-9(3)4/h6-9,13H,1-5H3,(H,14,16)/b7-6+
InChIKeyIEYDEYFTALVZRG-VOTSOKGWSA-N
XLogP1.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

(Z)-N-(2-methyl-4-oxopentan-3-yl)-4-oxo-5-propan-2-yloxypent-2-enamide
CID 59571326
propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane
CID 159952671
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
propan-2-yl 2,2-dimethyl-5-[(2-methyl-4-oxopentan-3-yl)amino]-5-oxopentanoate
CID 59571302
propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 59532990
1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492353
propan-2-yl 4-oxobut-2-enoate
CID 86106379
4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
CID 174154485
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate (CID 59571311) is propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate is CC(=O)C(NC(=O)/C=C/C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate?
The InChIKey is IEYDEYFTALVZRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)13(10(5)15)14-11(16)6-7-12(17)18-9(3)4/h6-9,13H,1-5H3,(H,14,16)/b7-6+.
What are the key properties of propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate?
propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 59571311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).