2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid

C12H19N3O5 — CID 100926424

IUPAC2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/C(=O)NCCN1CCOCC1
InChIInChI=1S/C12H19N3O5/c16-10(1-2-11(17)14-9-12(18)19)13-3-4-15-5-7-20-8-6-15/h1-2H,3-9H2,(H,13,16)(H,14,17)(H,18,19)/b2-1+
InChIKeyQNZMKIBLZURQOK-OWOJBTEDSA-N
MW285.30 g/mol
LogP-1.81
Rot. Bonds7

About 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid

2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid (PubChem CID 100926424) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid
PubChem CID100926424
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/C(=O)NCCN1CCOCC1
InChIInChI=1S/C12H19N3O5/c16-10(1-2-11(17)14-9-12(18)19)13-3-4-15-5-7-20-8-6-15/h1-2H,3-9H2,(H,13,16)(H,14,17)(H,18,19)/b2-1+
InChIKeyQNZMKIBLZURQOK-OWOJBTEDSA-N
XLogP-1.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic 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

2-(2-morpholin-4-ylethylamino)acetic acid
CID 28897547
2-(3-morpholin-4-ylpropanoylamino)acetic acid
CID 110834638
1-(2-morpholin-4-ylethyl)-3-propylurea
CID 4583080
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293
(E)-3-(2-bromophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 51159430
2-[2-(2-morpholin-4-ylethylcarbamoylamino)ethoxy]acetic acid
CID 79463716
2-morpholin-4-ylethylhydrazine;oxalic acid
CID 46741446
3-(2-morpholin-4-ylethylamino)propanoic acid
CID 28830354
(E)-3-(3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 36842232
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
1-(2-morpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095713

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid (CID 100926424) is 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)/C=C/C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The InChIKey is QNZMKIBLZURQOK-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H19N3O5/c16-10(1-2-11(17)14-9-12(18)19)13-3-4-15-5-7-20-8-6-15/h1-2H,3-9H2,(H,13,16)(H,14,17)(H,18,19)/b2-1+.
What are the key properties of 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid has a molecular weight of 285.30 g/mol, XLogP of -1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 100926424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).