tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate

C13H22N2O4 — CID 141288067

IUPACtert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
SMILESC=C(C)C(=O)NCCCNC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-9(2)10(16)14-7-6-8-15-11(17)12(18)19-13(3,4)5/h1,6-8H2,2-5H3,(H,14,16)(H,15,17)
InChIKeyLUEOBFAPYWGUPN-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.53
Rot. Bonds5

About tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate

tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate (PubChem CID 141288067) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
PubChem CID141288067
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
SMILESC=C(C)C(=O)NCCCNC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-9(2)10(16)14-7-6-8-15-11(17)12(18)19-13(3,4)5/h1,6-8H2,2-5H3,(H,14,16)(H,15,17)
InChIKeyLUEOBFAPYWGUPN-UHFFFAOYSA-N
XLogP0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
CID 87662767
tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 118677214
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid
CID 87206701
[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate
CID 90205910
N-(3-dimethylarsanylpropyl)-2-methylprop-2-enamide
CID 87191392
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
N-icosyl-2-methylprop-2-enamide
CID 22336363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate (CID 141288067) is tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate is C=C(C)C(=O)NCCCNC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate?
The InChIKey is LUEOBFAPYWGUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(2)10(16)14-7-6-8-15-11(17)12(18)19-13(3,4)5/h1,6-8H2,2-5H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate?
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate has a molecular weight of 270.33 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate is sourced from PubChem (CID 141288067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).