4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid

C8H13NO5 — CID 76574878

IUPAC4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(CO)(CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO5/c1-8(4-10,5-11)9-6(12)2-3-7(13)14/h2-3,10-11H,4-5H2,1H3,(H,9,12)(H,13,14)
InChIKeyVWVPXSXOZHTGSD-UHFFFAOYSA-N
MW203.19 g/mol
LogP-1.51
Rot. Bonds5

About 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid

4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 76574878) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID76574878
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(CO)(CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO5/c1-8(4-10,5-11)9-6(12)2-3-7(13)14/h2-3,10-11H,4-5H2,1H3,(H,9,12)(H,13,14)
InChIKeyVWVPXSXOZHTGSD-UHFFFAOYSA-N
XLogP-1.51
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Tert-butylamino)-4-oxo-2-butenoic acid
CID 5356375
4-(Tert-butylamino)-4-oxobut-2-enoic acid
CID 244592
(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid
CID 6178598
(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
CID 57646058
(Z)-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 57646060
(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 57646074
(Z)-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 57646078
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76574875
4-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 76574876
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 76574877
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide
CID 87077819
(Z)-but-2-enedioic acid;N-tert-butylprop-2-enamide
CID 88338303

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid (CID 76574878) is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid is CC(CO)(CO)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is VWVPXSXOZHTGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-8(4-10,5-11)9-6(12)2-3-7(13)14/h2-3,10-11H,4-5H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 203.19 g/mol, XLogP of -1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76574878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).