2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide

C8H15NO4 — CID 173289792

IUPAC2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide
SMILESCC=C(C)C(=O)NC(O)(CO)CO
InChIInChI=1S/C8H15NO4/c1-3-6(2)7(12)9-8(13,4-10)5-11/h3,10-11,13H,4-5H2,1-2H3,(H,9,12)
InChIKeyVVQLHDLTJLBBQO-UHFFFAOYSA-N
MW189.21 g/mol
LogP-1.26
Rot. Bonds4

About 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide

2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide (PubChem CID 173289792) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide
PubChem CID173289792
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide
SMILESCC=C(C)C(=O)NC(O)(CO)CO
InChIInChI=1S/C8H15NO4/c1-3-6(2)7(12)9-8(13,4-10)5-11/h3,10-11,13H,4-5H2,1-2H3,(H,9,12)
InChIKeyVVQLHDLTJLBBQO-UHFFFAOYSA-N
XLogP-1.26
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Propenamide, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-2-methyl-
CID 6452178
2-methyl-N-(1,2,3-trihydroxypropan-2-yl)prop-2-enamide
CID 19428817
1-(1,2-Dihydroxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 22403508
(E)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 117662388
N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 124011376
N-(1,2-dihydroxypropan-2-yl)-2-methylprop-2-enamide
CID 140764494
(Z)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 144102314
ethane;(E)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 144735486
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide
CID 165176656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide?
The IUPAC name of 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide (CID 173289792) is 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide.
What is the SMILES notation for 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide?
The canonical SMILES for 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide is CC=C(C)C(=O)NC(O)(CO)CO.
What is the InChIKey of 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide?
The InChIKey is VVQLHDLTJLBBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-6(2)7(12)9-8(13,4-10)5-11/h3,10-11,13H,4-5H2,1-2H3,(H,9,12).
What are the key properties of 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide?
2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide has a molecular weight of 189.21 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1,2,3-trihydroxypropan-2-yl)but-2-enamide is sourced from PubChem (CID 173289792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).