(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid

C8H14N2O3 — CID 60940617

IUPAC(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid
SMILESNCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H14N2O3/c9-5-1-2-6-10-7(11)3-4-8(12)13/h3-4H,1-2,5-6,9H2,(H,10,11)(H,12,13)/b4-3+
InChIKeyCYCYLQMQUHHODW-ONEGZZNKSA-N
MW186.21 g/mol
LogP-0.52
Rot. Bonds6

About (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid

(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid (PubChem CID 60940617) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid
PubChem CID60940617
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid
SMILESNCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H14N2O3/c9-5-1-2-6-10-7(11)3-4-8(12)13/h3-4H,1-2,5-6,9H2,(H,10,11)(H,12,13)/b4-3+
InChIKeyCYCYLQMQUHHODW-ONEGZZNKSA-N
XLogP-0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Propylmaleamic acid
CID 6020063
(2Z)-4-(Ethylamino)-4-oxo-2-butenoic acid
CID 5380356
(2E)-4-(cyclohexylamino)-4-oxobut-2-enoic acid
CID 687307
(E)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid
CID 5875432
(Z)-3-Cyclopropylcarbamoyl-acrylic acid
CID 6049170
(2Z)-4-(Cyclohexylamino)-4-oxo-2-butenoic acid
CID 1551599
4-(Isopropylamino)-4-oxo-2-butenoic acid
CID 5355546
N-Octylmaleamic acid
CID 10537286
(E)-4-(isobutylamino)-4-oxobut-2-enoic acid
CID 5929841
(2Z)-4-(allylamino)-4-oxo-2-butenoic acid
CID 1551409
N-n-Propylmaleamic acid
CID 5369197
3-(Prop-2-yn-1-ylcarbamoyl)acrylic acid
CID 5702903

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid (CID 60940617) is (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid is NCCCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid?
The InChIKey is CYCYLQMQUHHODW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14N2O3/c9-5-1-2-6-10-7(11)3-4-8(12)13/h3-4H,1-2,5-6,9H2,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid?
(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).