4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid

C7H11NO4 — CID 71359161

IUPAC4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
SMILESCC(O)CNC(=O)C=CC(=O)O
InChIInChI=1S/C7H11NO4/c1-5(9)4-8-6(10)2-3-7(11)12/h2-3,5,9H,4H2,1H3,(H,8,10)(H,11,12)
InChIKeyYTZPHFMULLDYOU-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.88
Rot. Bonds4

About 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid

4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid (PubChem CID 71359161) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
PubChem CID71359161
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
SMILESCC(O)CNC(=O)C=CC(=O)O
InChIInChI=1S/C7H11NO4/c1-5(9)4-8-6(10)2-3-7(11)12/h2-3,5,9H,4H2,1H3,(H,8,10)(H,11,12)
InChIKeyYTZPHFMULLDYOU-UHFFFAOYSA-N
XLogP-0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.88
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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Related Compounds

4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
CID 89188175
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
but-2-enedioic acid;propane-1,2-diol
CID 71366935
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
CID 104759078
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 173212283
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 43529042
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid (CID 71359161) is 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid is CC(O)CNC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid?
The InChIKey is YTZPHFMULLDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(9)4-8-6(10)2-3-7(11)12/h2-3,5,9H,4H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid?
4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 71359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).