(E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid

C11H20N2O3 — CID 103237314

IUPAC(E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCN1CCOCC1
InChIInChI=1S/C11H20N2O3/c14-11(15)3-1-4-12-5-2-6-13-7-9-16-10-8-13/h1,3,12H,2,4-10H2,(H,14,15)/b3-1+
InChIKeyBZQWBXGWGKMGSB-HNQUOIGGSA-N
MW228.29 g/mol
LogP-0.06
Rot. Bonds7

About (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid

(E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid (PubChem CID 103237314) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid
PubChem CID103237314
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCN1CCOCC1
InChIInChI=1S/C11H20N2O3/c14-11(15)3-1-4-12-5-2-6-13-7-9-16-10-8-13/h1,3,12H,2,4-10H2,(H,14,15)/b3-1+
InChIKeyBZQWBXGWGKMGSB-HNQUOIGGSA-N
XLogP-0.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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-(3-morpholin-4-ylpropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid (CID 103237314) is (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid is O=C(O)/C=C/CNCCCN1CCOCC1.
What is the InChIKey of (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid?
The InChIKey is BZQWBXGWGKMGSB-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H20N2O3/c14-11(15)3-1-4-12-5-2-6-13-7-9-16-10-8-13/h1,3,12H,2,4-10H2,(H,14,15)/b3-1+.
What are the key properties of (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid?
(E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103237314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).