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

C10H17NO6 — CID 107847570

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C10H17NO6/c1-6(7(2)9(16)17)8(15)11-10(3-12,4-13)5-14/h12-14H,3-5H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyBFEZZBJHTCVCBG-UHFFFAOYSA-N
MW247.25 g/mol
LogP-1.76
Rot. Bonds6

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

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 107847570) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID107847570
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C10H17NO6/c1-6(7(2)9(16)17)8(15)11-10(3-12,4-13)5-14/h12-14H,3-5H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyBFEZZBJHTCVCBG-UHFFFAOYSA-N
XLogP-1.76
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 57646049
(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
(Z)-4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267074
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76574874
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
4-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 76574878
(Z)-4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid;2-methylpropan-2-amine
CID 173776839

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 107847570) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(CO)(CO)CO.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BFEZZBJHTCVCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-6(7(2)9(16)17)8(15)11-10(3-12,4-13)5-14/h12-14H,3-5H2,1-2H3,(H,11,15)(H,16,17).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 107847570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).