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

C9H15NO5 — CID 76574876

IUPAC4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)NC(C)(CO)CO)C(=O)O
InChIInChI=1S/C9H15NO5/c1-6(8(14)15)3-7(13)10-9(2,4-11)5-12/h3,11-12H,4-5H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyKUKPWECYCYUSGA-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.12
Rot. Bonds5

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

4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 76574876) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID76574876
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)NC(C)(CO)CO)C(=O)O
InChIInChI=1S/C9H15NO5/c1-6(8(14)15)3-7(13)10-9(2,4-11)5-12/h3,11-12H,4-5H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyKUKPWECYCYUSGA-UHFFFAOYSA-N
XLogP-1.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid (CID 76574876) is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid is CC(=CC(=O)NC(C)(CO)CO)C(=O)O.
What is the InChIKey of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is KUKPWECYCYUSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-6(8(14)15)3-7(13)10-9(2,4-11)5-12/h3,11-12H,4-5H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.12, 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]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).