(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid

C12H21N3O3 — CID 101277455

IUPAC(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESCC/C=C/NCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H21N3O3/c1-2-3-6-13-7-8-14-9-10-15-11(16)4-5-12(17)18/h3-6,13-14H,2,7-10H2,1H3,(H,15,16)(H,17,18)/b5-4+,6-3+
InChIKeyMTBHCDBDUHSXRQ-UTTVJGTNSA-N
MW255.32 g/mol
LogP-0.15
Rot. Bonds10

About (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 101277455) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID101277455
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESCC/C=C/NCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H21N3O3/c1-2-3-6-13-7-8-14-9-10-15-11(16)4-5-12(17)18/h3-6,13-14H,2,7-10H2,1H3,(H,15,16)(H,17,18)/b5-4+,6-3+
InChIKeyMTBHCDBDUHSXRQ-UTTVJGTNSA-N
XLogP-0.15
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid (CID 101277455) is (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid is CC/C=C/NCCNCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is MTBHCDBDUHSXRQ-UTTVJGTNSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-2-3-6-13-7-8-14-9-10-15-11(16)4-5-12(17)18/h3-6,13-14H,2,7-10H2,1H3,(H,15,16)(H,17,18)/b5-4+,6-3+.
What are the key properties of (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 255.32 g/mol, XLogP of -0.15, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 101277455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).