propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate

C15H24N2O4 — CID 59532990

IUPACpropan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H24N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h7-8,12H,1,5-6,9-10H2,2-4H3,(H,16,18)(H,17,20)/b8-7+
InChIKeyIXQZQLROJCSGPO-BQYQJAHWSA-N
MW296.37 g/mol
LogP1.08
Rot. Bonds9

About propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate

propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate (PubChem CID 59532990) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
PubChem CID59532990
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namepropan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
SMILESC=C(C)C(=O)NCCCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H24N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h7-8,12H,1,5-6,9-10H2,2-4H3,(H,16,18)(H,17,20)/b8-7+
InChIKeyIXQZQLROJCSGPO-BQYQJAHWSA-N
XLogP1.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
CID 58298969
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
7-(2-methylprop-2-enoylamino)-N-propan-2-ylheptanamide
CID 88906929
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
N-icosyl-2-methylprop-2-enamide
CID 22336363
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate
CID 139690830
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate (CID 59532990) is propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate is C=C(C)C(=O)NCCCCNC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
The InChIKey is IXQZQLROJCSGPO-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h7-8,12H,1,5-6,9-10H2,2-4H3,(H,16,18)(H,17,20)/b8-7+.
What are the key properties of propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate?
propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate has a molecular weight of 296.37 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 59532990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).