ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid

C17H26N2O4 — CID 170570599

IUPACethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid
SMILESC=C.C=C/C(=C\C)CNC(=O)/C=C/C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H22N2O4.C2H4/c1-5-12(6-2)9-16-13(18)7-8-14(19)17(11(3)4)10-15(20)21;1-2/h5-8,11H,1,9-10H2,2-4H3,(H,16,18)(H,20,21);1-2H2/b8-7+,12-6+;
InChIKeyMIQKQLHAIDJLSH-BVMHRPFYSA-N
MW322.41 g/mol
LogP1.91
Rot. Bonds8

About ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid

ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid (PubChem CID 170570599) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Nameethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid
PubChem CID170570599
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid
SMILESC=C.C=C/C(=C\C)CNC(=O)/C=C/C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H22N2O4.C2H4/c1-5-12(6-2)9-16-13(18)7-8-14(19)17(11(3)4)10-15(20)21;1-2/h5-8,11H,1,9-10H2,2-4H3,(H,16,18)(H,20,21);1-2H2/b8-7+,12-6+;
InChIKeyMIQKQLHAIDJLSH-BVMHRPFYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid
CID 60831010
2-[propan-2-yl-[2-(prop-2-enylamino)acetyl]amino]acetic acid
CID 79278889
methyl 2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 60948405
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60832393
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
N-(2-amino-2-oxoethyl)-N-propan-2-ylbut-2-enamide
CID 78907143
(E)-2-ethenyl-N-propan-2-ylbut-2-en-1-amine
CID 156896524
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
ethene;(E)-2-ethenyl-N-methylbut-2-en-1-amine
CID 143499023
2-[[2-[(2-acetamidoacetyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 119198762
ethane;ethene;(Z)-4-ethenylhex-4-enoic acid
CID 177225786
2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
CID 76882179

Frequently Asked Questions

What is the IUPAC name of ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid (CID 170570599) is ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid is C=C.C=C/C(=C\C)CNC(=O)/C=C/C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid?
The InChIKey is MIQKQLHAIDJLSH-BVMHRPFYSA-N. The full InChI is InChI=1S/C15H22N2O4.C2H4/c1-5-12(6-2)9-16-13(18)7-8-14(19)17(11(3)4)10-15(20)21;1-2/h5-8,11H,1,9-10H2,2-4H3,(H,16,18)(H,20,21);1-2H2/b8-7+,12-6+;.
What are the key properties of ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid?
ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 170570599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).