4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid

C9H15NO5 — CID 76574875

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC(CO)(CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO5/c1-2-9(5-11,6-12)10-7(13)3-4-8(14)15/h3-4,11-12H,2,5-6H2,1H3,(H,10,13)(H,14,15)
InChIKeyLDXZFACCTGFQOJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.12
Rot. Bonds6

About 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 76574875) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID76574875
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC(CO)(CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO5/c1-2-9(5-11,6-12)10-7(13)3-4-8(14)15/h3-4,11-12H,2,5-6H2,1H3,(H,10,13)(H,14,15)
InChIKeyLDXZFACCTGFQOJ-UHFFFAOYSA-N
XLogP-1.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 20603689
(E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 43529281
(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
4-[(2-Methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
CID 71349012
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76574874
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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid (CID 76574875) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid is CCC(CO)(CO)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LDXZFACCTGFQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-2-9(5-11,6-12)10-7(13)3-4-8(14)15/h3-4,11-12H,2,5-6H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76574875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).