4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid

C8H13NO4 — CID 77055688

IUPAC4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(CO)CNC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO4/c1-6(5-10)4-9-7(11)2-3-8(12)13/h2-3,6,10H,4-5H2,1H3,(H,9,11)(H,12,13)
InChIKeyLIWOGHOHVAIZPG-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.63
Rot. Bonds5

About 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid

4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77055688) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID77055688
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(CO)CNC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO4/c1-6(5-10)4-9-7(11)2-3-8(12)13/h2-3,6,10H,4-5H2,1H3,(H,9,11)(H,12,13)
InChIKeyLIWOGHOHVAIZPG-UHFFFAOYSA-N
XLogP-0.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.63
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

(E)-N-(3-hydroxy-2-methylpropyl)but-2-enamide
CID 65031695
4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
CID 71359161
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
N-(3-hydroxy-2-methylpropyl)hexa-2,4-dienamide
CID 77055644
(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
CID 89188175
3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055769
(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)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
CID 104759078

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid (CID 77055688) is 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid is CC(CO)CNC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is LIWOGHOHVAIZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(5-10)4-9-7(11)2-3-8(12)13/h2-3,6,10H,4-5H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid?
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).