(Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid

C6H9NO4 — CID 5356394

IUPAC(Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCO
InChIInChI=1S/C6H9NO4/c8-4-3-7-5(9)1-2-6(10)11/h1-2,8H,3-4H2,(H,7,9)(H,10,11)/b2-1-
InChIKeyYWZDWRATWVGEFU-UPHRSURJSA-N
MW159.14 g/mol
LogP-1.26
Rot. Bonds4

About (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid

(Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid (PubChem CID 5356394) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid
PubChem CID5356394
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCO
InChIInChI=1S/C6H9NO4/c8-4-3-7-5(9)1-2-6(10)11/h1-2,8H,3-4H2,(H,7,9)(H,10,11)/b2-1-
InChIKeyYWZDWRATWVGEFU-UPHRSURJSA-N
XLogP-1.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid (CID 5356394) is (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCO.
What is the InChIKey of (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid?
The InChIKey is YWZDWRATWVGEFU-UPHRSURJSA-N. The full InChI is InChI=1S/C6H9NO4/c8-4-3-7-5(9)1-2-6(10)11/h1-2,8H,3-4H2,(H,7,9)(H,10,11)/b2-1-.
What are the key properties of (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid?
(Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid has a molecular weight of 159.14 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).