propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate

C15H26N2O4 — CID 59532979

IUPACpropan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H26N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h12H,1,5-10H2,2-4H3,(H,16,18)(H,17,20)
InChIKeyPFDXBWJRISLFNI-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.31
Rot. Bonds10

About propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate

propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate (PubChem CID 59532979) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
PubChem CID59532979
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namepropan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H26N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h12H,1,5-10H2,2-4H3,(H,16,18)(H,17,20)
InChIKeyPFDXBWJRISLFNI-UHFFFAOYSA-N
XLogP1.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.31
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 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
CID 58298969
propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 59532990
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
7-(2-methylprop-2-enoylamino)-N-propan-2-ylheptanamide
CID 88906929
N-[4-[(2-cyanoacetyl)amino]butyl]-2-methylprop-2-enamide
CID 146301935
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate
CID 126495759

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate (CID 59532979) is propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate is C=C(C)C(=O)NCCCCNC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The InChIKey is PFDXBWJRISLFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h12H,1,5-10H2,2-4H3,(H,16,18)(H,17,20).
What are the key properties of propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate has a molecular weight of 298.38 g/mol, XLogP of 1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate is sourced from PubChem (CID 59532979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).