(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid

C8H15NO4 — CID 106305455

IUPAC(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCOCCO
InChIInChI=1S/C8H15NO4/c10-5-7-13-6-1-3-9-4-2-8(11)12/h2,4,9-10H,1,3,5-7H2,(H,11,12)/b4-2+
InChIKeyHQNUKFBHCZAGSJ-DUXPYHPUSA-N
MW189.21 g/mol
LogP-0.43
Rot. Bonds8

About (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid

(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid (PubChem CID 106305455) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid
PubChem CID106305455
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCOCCO
InChIInChI=1S/C8H15NO4/c10-5-7-13-6-1-3-9-4-2-8(11)12/h2,4,9-10H,1,3,5-7H2,(H,11,12)/b4-2+
InChIKeyHQNUKFBHCZAGSJ-DUXPYHPUSA-N
XLogP-0.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
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)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid (CID 106305455) is (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid is O=C(O)/C=C/NCCCOCCO.
What is the InChIKey of (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid?
The InChIKey is HQNUKFBHCZAGSJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H15NO4/c10-5-7-13-6-1-3-9-4-2-8(11)12/h2,4,9-10H,1,3,5-7H2,(H,11,12)/b4-2+.
What are the key properties of (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid?
(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid is sourced from PubChem (CID 106305455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).