bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate

C14H22N2O6 — CID 175015643

IUPACbis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate
SMILESCC(=O)CNCCOC(=O)/C=C/C(=O)OCCNCC(C)=O
InChIInChI=1S/C14H22N2O6/c1-11(17)9-15-5-7-21-13(19)3-4-14(20)22-8-6-16-10-12(2)18/h3-4,15-16H,5-10H2,1-2H3/b4-3+
InChIKeyMUWOOKOJIJCQNR-ONEGZZNKSA-N
MW314.34 g/mol
LogP-1.01
Rot. Bonds12

About bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate

bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate (PubChem CID 175015643) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate
PubChem CID175015643
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namebis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate
SMILESCC(=O)CNCCOC(=O)/C=C/C(=O)OCCNCC(C)=O
InChIInChI=1S/C14H22N2O6/c1-11(17)9-15-5-7-21-13(19)3-4-14(20)22-8-6-16-10-12(2)18/h3-4,15-16H,5-10H2,1-2H3/b4-3+
InChIKeyMUWOOKOJIJCQNR-ONEGZZNKSA-N
XLogP-1.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(acetyloxymethylamino)ethyl acetate
CID 87473445
(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid
CID 90455859
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
2-(3-methylbut-2-enylamino)ethyl prop-2-enoate
CID 140524543
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
CID 139903648
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
2-(2-oxopropylamino)ethanesulfonamide
CID 157109351
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate (CID 175015643) is bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate is CC(=O)CNCCOC(=O)/C=C/C(=O)OCCNCC(C)=O.
What is the InChIKey of bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is MUWOOKOJIJCQNR-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-11(17)9-15-5-7-21-13(19)3-4-14(20)22-8-6-16-10-12(2)18/h3-4,15-16H,5-10H2,1-2H3/b4-3+.
What are the key properties of bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate?
bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 314.34 g/mol, XLogP of -1.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 175015643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).